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Background: Current methods of anaesthesia used for closed reduction of distal radial fractures may be insufficient for pain relief and muscle relaxation, potentially compromising reduction quality and patient satisfaction. Peripheral nerve blocks have already been implemented for surgery of wrist fractures and may provide optimal conditions for closed reduction due to complete motor and sensory blockade of the involved nerves. However, existing literature on peripheral nerve blocks for closed reduction is sparse, and no updated systematic review or meta‐analysis exists. Aims: This protocol is developed according to the PRISMA‐P statement. The systematic review and meta‐analysis aim to consolidate the literature regarding the effect and harm of peripheral nerve blocks compared with other anaesthesia modalities for closed reduction of distal radius fractures in adults. Methods: The two primary outcomes are the proportion of participants needing surgery after closed reduction and pain during closed reduction. We will only include randomised clinical trials. Two review authors will each independently screen literature, extract data, and assess risk of bias with Risk of Bias 2 Tool. Meta‐analysis will be carried out with Rstudio. We will also perform a Trial Sequential Analysis. The certainty of evidence will be judged using GRADE guidelines. Discussion: We will use up‐to‐date methodology when conducting the systematic review outlined in this protocol. The results may guide clinicians in their decision‐making regarding the use of anaesthesia for closed reduction of distal radius fractures in adults. [ABSTRACT FROM AUTHOR]

Introduction: This protocol describes a systematic review and meta‐analysis to evaluate the clinical effects of mixing short‐ and long‐acting local anaesthetics in peripheral nerve blocks. Clinicians often combine short‐ and long‐acting local anaesthetics to achieve a briefer onset time. However, this may come with a prize, namely a shorter total duration of the block, which is of clinical importance. Objective: This systematic review aims to strengthen the knowledge of the clinical effects associated with this practice. The primary outcome is the duration of block analgesia. Secondary outcomes are block onset time, sensory and motor block duration. Exploratory outcomes are postoperative pain scores, cumulative 24‐h opioid consumption and the prevalence of serious adverse events. Methods: We will conduct a meta‐analysis of the extracted data, and the risk of bias for each study will be evaluated. We will perform a Trial Sequential Analysis, subgroup, and sensitivity analyses and assess the overall risk of publication bias. Finally, we will evaluate the review using the GRADE principles. [ABSTRACT FROM AUTHOR]

Summary: The effects of oral dexamethasone on peripheral nerve blocks have not been investigated. We randomly allocated adults scheduled for forearm or hand surgery to oral placebo (n = 61), dexamethasone 12 mg (n = 61) or dexamethasone 24 mg (n = 57) about 45 min before lateral infraclavicular block. Mean (SD) time until first pain after block were: 841 (327) min; 1171 (318) min; and 1256 (395) min, respectively. Mean (98.3%CI) differences in time until first postoperative pain for dexamethasone 24 mg vs. placebo and vs. dexamethasone 12 mg were: 412 (248–577) min, p < 0.001; and 85 (‐78 to 249) min, p = 0.21, respectively. Mean (98.3%CI) difference in time until first postoperative pain for dexamethasone 12 mg vs. placebo was 330 (186–474) min, p < 0.001. Both 24 mg and 12 mg of oral dexamethasone increased the time until first postoperative pain compared with placebo in patients having upper limb surgery under infraclavicular brachial plexus block. [ABSTRACT FROM AUTHOR]

Efficient and inexpensive catalysts for the O2 reduction reaction (ORR) are needed for the advancement of renewable energy technologies. In this study, we designed a computational catalyst‐screening method to identify single and di‐atom metal dopants from first‐row transition elements supported on defect‐containing nitrogenated graphene surfaces for the ORR. Based on formation‐energy calculations and micro‐kinetic modelling of reaction pathways using intermediate binding free energies, we have identified four potentially interesting single‐atom catalysts (SACs) and fifteen di‐atom catalysts (DACs) with relatively high estimated catalytic activity at 0.8 V vs RHE. Among the best SACs, MnNC shows high stability in both acidic and alkaline media according to our model. For the DACs, we found four possible candidates, MnMn, FeFe, CoCo, and MnNi doped on quad‐atom vacancy sites having considerable stability over a wide pH range. The remaining SACs and DACs with high activity are either less stable or show a stability region at an alkaline pH. [ABSTRACT FROM AUTHOR]

Background: The RECIPE trial systematically investigates the effects of different combinations of paracetamol, ibuprofen and dexamethasone for pain treatment after total hip arthroplasty. To preserve transparency, minimise risk of bias and to prevent data‐driven analysis, we present this detailed statistical analysis plan. Methods: The RECIPE trial is a randomised, blinded, parallel four‐group multicenter clinical trial for patients undergoing planned primary total hip arthroplasty. Interventions are initiated preoperatively and continued for 24 h postoperatively. Primary outcome is total opioid consumption 0–24 h after end of surgery. Primary analysis will be performed in the modified intention to treat population of all patients undergoing total hip arthroplasty, and all analyses will be stratified for site. We will perform pairwise comparisons between each of the four groups. The primary outcome will be analysed using the van Elteren test and we will present Hodges–Lehmann median differences and confidence intervals. Binary outcomes will be analysed using logistic regression. To preserve a family‐wise error rate of <0.05, we will use a Bonferroni‐adjusted alfa of 0.05/6 = 0.0083 for all six pairwise comparisons between groups when analysing the primary outcome. We will systematically assess the underlying statistical assumptions for each analysis. Data will be analysed by two blinded independent statisticians, and we will write abstracts covering all possible combinations of conclusions, before breaking the blind. Discussion: The RECIPE trial will provide important information on benefit and harm of combinations of the most frequently used non‐opioid analgesics for pain after primary hip arthroplasty. [ABSTRACT FROM AUTHOR]

Background: We aimed to determine the development in the use of video laryngoscopy over a 9‐year period, and its possible impact on airway planning and management. Methods: We retrieved 822,259 records of tracheal intubations recorded from 2008 to 2016 in the Danish Anaesthesia Database. The circumstances regarding pre‐operative airway assessment, the scheduled airway management plan and the actual airway management concerning video laryngoscopy were reported for each year of observation. Further, the association between year of observation and various airway management related outcomes was evaluated by multivariate logistic regression. Results: There was a significant increase in airway management with 'advanced technique successfully used within two attempts' from 2.7% in 2008 to 15.5% in 2016 (p <.0001). This predominantly reflects use of video laryngoscopy. The prevalence of tracheal intubations 'scheduled for video laryngoscopy' increased from 3.5% in 2008 to 10.6% in 2016 (p <.0001). We found a significant increase in the prevalence of anticipated difficulties with intubations by direct laryngoscopy from 1.8% in 2008 to 5.2% in 2016 (p <.0001). The prevalence of failed tracheal intubations decreased from 0.14% in 2008 to 0.05% in 2016 (p <.0001). Conclusion: From 2008 to 2016, a period of massive implementation of video laryngoscopes, a significant change in airway management behaviour was recorded. Increasingly, video laryngoscopy is becoming a first‐choice device for both acute and routine airway management. Most importantly, the data showed a noticeable reduction in failed intubation over the time of observation. [ABSTRACT FROM AUTHOR]

The local microenvironment at the electrode‐electrolyte interface plays an important role in electrocatalytic performance. Herein, we investigate the effect of acid electrolyte anion identity on the oxygen reduction reaction (ORR) activity and selectivity of smooth Ag and Pd catalyst thin films. Cyclic voltammetry in perchloric, nitric, sulfuric, phosphoric, hydrochloric, and hydrobromic acid, at pH 1, reveals that Ag ORR activity trends as follows: HClO4>HNO3>H2SO4>H3PO4>HCl≫HBr, while Pd ORR activity trends as: HClO4>H2SO4>HNO3>H3PO4>HCl≫HBr. Moreover, rotating‐ring‐disk‐electrode selectivity measurements demonstrate enhanced 4e− selectivity on both Ag and Pd, by up to 35 %H2O2 and 10 %H2O2 respectively, in HNO3 compared to in HClO4. Relating physics‐based modeling and experimental results, we postulate that ORR performance depends greatly on anion‐related phenomena in the double layer, for instance competitive adsorption and non‐covalent interactions. [ABSTRACT FROM AUTHOR]

In this article, the author reflects on the article published within the issue on efficacy of the numerous supraglottic airway devices (SAD) for paediatric anaesthesia and benefits of meta-analysis. It mentions guidance of the National Institute for Health and Care Excellence (NICE) Decision Support Unit in carrying out their analysis and associated consistency checks and sensitivity analyses. It also mentions health technology assessments and drug re-imbursement decisions.

Facemask ventilation is an essential part of airway management. Correctly predicting difficulties in facemask ventilation may reduce the risk of morbidity and mortality among patients at risk. We aimed to develop and evaluate a weighted risk score for predicting difficult facemask ventilation during anaesthesia. We analysed a cohort of 46,804 adult patients who were assessed pre-operatively airway for 13 predictors of difficult airway management and subsequently underwent facemask ventilation during general anaesthesia. We developed the Difficult Facemask (DIFFMASK) score in two consecutive steps: first, a multivariate regression analysis was performed; and second, the regression coefficients of the adjusted regression model were converted into a clinically applicable weighted point score. The predictive accuracy of the DIFFMASK score was evaluated by assessment of receiver operating characteristic curves. The prevalence of difficult facemask ventilation was 1.06% (95%CI 0.97-1.16). Following conversion of regression coefficients into 0, 1, 2 or 3 points, the cumulated DIFFMASK score ranged from 0 to 18 points and the area under the receiver operating characteristic curve was 0.82. The Youden index indicated a sum score ≥ 5 as an optimal cut-off value for prediction of difficult facemask ventilation giving a sensitivity of 85% and specificity of 59%. The DIFFMASK score indicated that a score of 6-10 points represents a population of patients who may require heightened attention when facemask ventilation is planned, compared with those patients who are obviously at a high- or low risk of difficulties. The DIFFMASK score may be useful in a clinical context but external, prospective validation is needed. [ABSTRACT FROM AUTHOR]

Indications for using supraglottic airway devices have widened over time and they now hold a prominent role in guidelines for difficult airway management. We aimed to describe the use of supraglottic airway devices in difficult airway management. We included adult patients undergoing general anaesthesia registered in the Danish Anaesthesia Database from 2008 to 2012 whose airway management had been recorded as difficult, defined as: ≥ 3 tracheal intubation attempts; failed tracheal intubation; or difficult facemask ventilation. In the Danish Anaesthesia Database, a separate difficult airway management module requires the technique used in each successive airway management attempt to be recorded. The primary aim of the study was to describe the use of supraglottic airway devices in cases of difficult airway management. Secondary aims were to examine success rates of supraglottic airway devices in difficult airway management cases, and specifically in the cases of 'cannot intubate, cannot facemask ventilate'. Difficult airway management occurred in 4898 (0.74% (95%CI 0.72-0.76%)) of 658,104 records of general anaesthesia. Supraglottic airway devices were used or use was attempted in 607 cases of difficult airway management (12.4% (95%CI 11.5-13.3%)), and were successful in 395 (65.1% (95%CI 61.2-68.8%)) cases. In 'cannot intubate, cannot facemask ventilate' situations, supraglottic airway devices were used in 86 (18.9% (95%CI 15.6-22.8%)) of 455 records and were successful in 54 (62.8% (95%CI 52.2-72.3%)) cases. We found that supraglottic airway devices are not widely used in the management of the difficult airway despite their prominent role in difficult airway management guidelines. [ABSTRACT FROM AUTHOR]

It has been a long‐standing goal to find alternative, cost effective catalysts for oxygen reduction reaction (ORR) in fuel cells. Molecular complexes capable of efficiently catalyzing ORR, when supported on a conducting solid surface could provide interesting hybrid materials combining the best of homogeneous and heterogeneous catalysis. We use density functional theory to study the ORR activity of molecular (unsupported) and gold supported 3d metal (II)‐porphycenes (MPc). All the 3d metal‐porphycenes adsorb strongly on the Au(111) support with negative free energy of formation ranging from 1.0–3.0 eV while solvation lowers the energy of molecular MPc by only 0.5 eV compared to the gas phase. These indicate that the 3d MPc are stable and anchored firmly to the gold surface under ORR conditions. Based on our analysis, the gold support enhances the ORR activity in some of the examined MPc systems. We find that the molecular MnPc and FePc are the best ORR electrocatalysts with theoretical overpotentials of 0.44 V and 0.36 V. This work highlights the important role of the support in preserving/increasing the activity of molecular catalyst. The role of conducting solid support in enhancing/preserving the ORR activity of molecular catalysts is investigated with DFT. Such combination makes use of the best of homogeneous and heterogeneous catalysis. [ABSTRACT FROM AUTHOR]

Methanol is a major fuel and chemical feedstock currently produced from syngas, a CO/CO2/H2 mixture. Herein we identify formate binding strength as a key parameter limiting the activity and stability of known catalysts for methanol synthesis in the presence of CO2. We present a molybdenum phosphide catalyst for CO and CO2 reduction to methanol, which through a weaker interaction with formate, can improve the activity and stability of methanol synthesis catalysts in a wide range of CO/CO2/H2 feeds. MoP‐ed up: MoP is a new catalyst for CO and CO2 hydrogenation to methanol. By stabilizing only the monodentate binding configuration of formate, the phosphide is able to circumvent the (scaling) relationship between the necessary ability of the catalyst to bind oxygen‐containing intermediates and catalyst deactivation resulting from high formate coverage in the presence of CO2. [ABSTRACT FROM AUTHOR]

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We compared implementation of systematic airway assessment with existing practice of airway assessment on prediction of difficult mask ventilation. Twenty-six departments were cluster-randomised to assess eleven risk factors for difficult airway management (intervention) or to continue with their existing airway assessment (control). In both groups, patients predicted as a difficult mask ventilation and/or difficult intubation were registered in the Danish Anaesthesia Database, with a notational summary of airway management. The trial's primary outcome was the respective incidence of unpredicted difficult and easy mask ventilation in the two groups. Among 94,006 patients undergoing mask ventilation, the incidence of unpredicted difficult mask ventilation in the intervention group was 0.91% and 0.88% in the control group; (OR) 0.98 (95% CI 0.66-1.44), p = 0.90. The incidence of patients predicted difficult to mask ventilate, but in fact found to be easy ('falsely predicted difficult') was 0.64% vs. 0.35% (intervention vs. control); OR 1.56 (1.01-2.42), p = 0.045. In the intervention group, 86.3% of all difficult mask ventilations were not predicted, compared with a higher proportion 91.2% in the control group, OR 0.61 (0.41-0.91), p = 0.016. The systematic intervention did not alter the overall incidence of unpredicted difficult mask ventilations, but of the patients who were found to be difficult to mask ventilate, the proportion predicted was higher in the intervention group than in the control group. However, this was at a 'cost' of increasing the number of mask ventilations falsely predicted to be difficult. [ABSTRACT FROM AUTHOR]

In this work, we examine the thermochemistry and kinetics of the partial oxidation of methanol to formaldehyde on silver surfaces. Periodic density functional theory calculations employing the BEEF-vdW functional are used to identify the most stable phases of the silver surface under relevant reaction conditions and the reaction energetics are obtained on these surfaces. The calculated binding energies and transition state energies are used as input in a mean-field microkinetic model providing the reaction kinetics on silver surfaces under different reaction conditions. Our results show that, under conditions pertaining to methanol partial oxidation, oxygen is present at low concentrations and it plays a critical role in the catalytic reaction. Surface oxygen promotes the reaction by activating the OH bond in methanol, thus forming a methoxy intermediate, which can react further to form formaldehyde. The dissociation of molecular oxygen is identified as the most critical step. [ABSTRACT FROM AUTHOR]

Bifunctional coupling of two different catalytic site types has often been invoked to explain experimentally observed enhanced catalytic activities. We scrutinize such claims with generic scaling-relation-based microkinetic models that allow exploration of the theoretical limits for such a bifunctional gain for several model reactions. For sites at transition-metal surfaces, the universality of the scaling relations between adsorption energies largely prevents any improvements through bifunctionality. Only the consideration of systems that involve the combination of different materials, such as metal particles on oxide supports, offers hope for significant bifunctional gains. [ABSTRACT FROM AUTHOR]

Copper exchange on all the different T sites of ZSM-22 and ZSM-5 is considered and the chemisorption energies of dioxygen, OH, and O species are studied. We show that for different T sites the adsorption energies vary significantly. The oxygen adsorption energy on copper-exchanged zeolites is quite similar to those of the most selective catalysts for oxidation reactions, that is, Ag and Au surfaces. The chemisorption energies of oxygen, carbon-, and nitrogen-containing species on different transition metals exchanged in ZSM-22 are also investigated. The study covers three different oxidation states, that is, 1+, 2+, and 3+ for the transition-metal exchanges. Scaling relations are presented for the corresponding species. Chemisorption of O scales with chemisorption of OH for all three considered exchanges, whereas there are essentially rough correlations for NH2 and N as well as CH3 and C. [ABSTRACT FROM AUTHOR]

The electrochemical reduction (electroreduction) of CO2 to formic acid (HCOOH) and its competing reactions, that is, the electroreduction of CO2 to CO and the hydrogen evolution reaction (HER), on twenty-seven different metal surfaces have been investigated using density functional theory (DFT) calculations. Owing to a strong linear correlation between the free energies of COOH* and H*, it seems highly unlikely that the electroreduction of CO2 to HCOOH via the COOH* intermediate occurs without a large fraction of the current going to HER. On the other hand, the selective electroreduction of CO2 to HCOOH seems plausible if the reaction occurs via the HCOO* intermediate, as there is little correlation between the free energies of HCOO* and H*. Lead and silver surfaces are found to be the most promising monometallic catalysts showing high faradaic efficiencies for the electroreduction of CO2 to HCOOH with small overpotentials. Our methodology is widely applicable, not only to metal surfaces, but also to other classes of materials enabling the computational search for electrocatalysts for CO2 reduction to HCOOH. [ABSTRACT FROM AUTHOR]

Oxide-derived copper (OD-Cu) electrodes exhibit unprecedented CO reduction performance towards liquid fuels, producing ethanol and acetate with >50 % Faradaic efficiency at −0.3 V (vs. RHE). By using static headspace-gas chromatography for liquid phase analysis, we identify acetaldehyde as a minor product and key intermediate in the electroreduction of CO to ethanol on OD-Cu electrodes. Acetaldehyde is produced with a Faradaic efficiency of ≈5 % at −0.33 V (vs. RHE). We show that acetaldehyde forms at low steady-state concentrations, and that free acetaldehyde is difficult to detect in alkaline solutions using NMR spectroscopy, requiring alternative methods for detection and quantification. Our results represent an important step towards understanding the CO reduction mechanism on OD-Cu electrodes. [ABSTRACT FROM AUTHOR]

The electrochemical production of NH3 under ambient conditions represents an attractive prospect for sustainable agriculture, but electrocatalysts that selectively reduce N2 to NH3 remain elusive. In this work, we present insights from DFT calculations that describe limitations on the low-temperature electrocatalytic production of NH3 from N2. In particular, we highlight the linear scaling relations of the adsorption energies of intermediates that can be used to model the overpotential requirements in this process. By using a two-variable description of the theoretical overpotential, we identify fundamental limitations on N2 reduction analogous to those present in processes such as oxygen evolution. Using these trends, we propose new strategies for catalyst design that may help guide the search for an electrocatalyst that can achieve selective N2 reduction. [ABSTRACT FROM AUTHOR]

Methanol, an important chemical, fuel additive, and precursor for clean fuels, is produced by hydrogenation of carbon oxides over Cu-based catalysts. Despite the technological maturity of this process, the understanding of this apparently simple reaction is still incomplete with regard to the reaction mechanism and the active sites. Regarding the latter, recent progress has shown that stepped and ZnO x-decorated Cu surfaces are crucial for the performance of industrial catalysts. Herein, we integrate this insight with additional experiments into a full microkinetic description of methanol synthesis. In particular, we show how the presence or absence of the Zn promoter dramatically changes not only the activity, but unexpectedly the reaction mechanism itself. The Janus-faced character of Cu with two different sites for methanol synthesis, Zn-promoted and unpromoted, resolves the long-standing controversy regarding the Cu/Zn synergy and adds methanol synthesis to the few major industrial catalytic processes that are described on an atomic level. [ABSTRACT FROM AUTHOR]

Both the American Society of Anesthesiologists and the UK NAP4 project recommend that an unspecified pre-operative airway assessment be made. However, the choice of assessment is ultimately at the discretion of the individual anaesthesiologist. We retrieved a cohort of 188 064 cases from the Danish Anaesthesia Database, and investigated the diagnostic accuracy of the anaesthesiologists' predictions of difficult tracheal intubation and difficult mask ventilation. Of 3391 difficult intubations, 3154 (93%) were unanticipated. When difficult intubation was anticipated, 229 of 929 (25%) had an actual difficult intubation. Likewise, difficult mask ventilation was unanticipated in 808 of 857 (94%) cases, and when anticipated (218 cases), difficult mask ventilation actually occurred in 49 (22%) cases. We present a previously unpublished estimate of the accuracy of anaesthesiologists' prediction of airway management difficulties in daily routine practice. Prediction of airway difficulties remains a challenging task, and our results underline the importance of being constantly prepared for unexpected difficulties. [ABSTRACT FROM AUTHOR]

Linear scaling relations between reaction intermediates pose a fundamental limitation to the CO2 reduction activity of transition-metal catalysts. To design improved catalysts, we propose to break these scaling relations by binding key reaction intermediates to different sites. Using density functional theory, we demonstrate this principle in the active edge sites in MoS2, MoSe2, and Ni-doped MoS2. These edges show the unique property of selectively binding COOH and CHO to bridging S or Se atoms and CO to the metal atom. DFT calculations suggest a significant improvement in CO2 reduction activity over the transition metals. Our results point to the broader application of the active edge sites of transition-metal dichalcogenides in complex electrochemical processes. [ABSTRACT FROM AUTHOR]

CC coupling: The free energies of the CO and CN− reduction pathways are calculated to identify the routes favored by FeMoco and FeVco nitrogenase active sites. The potential‐limiting step in CO reduction is the initial protonation and adsorption of CHO*. CN− reduction is limited by a second protonation of HCN. Higher‐order hydrocarbons, limited by the same steps, are likely built from CH2* intermediates common to both CO and CN− reduction pathways. [ABSTRACT FROM AUTHOR]

We present a first-principles theoretical study of carbon-carbon coupling in CO2 electroreduction on the copper 2 1 1 surface. Using DFT, we have determined kinetic barriers to the formation of a CC bond between adsorbates derived from CO. The results of our nudged elastic band calculations demonstrate that kinetic barriers to CC coupling decrease significantly with the degree of hydrogenation of reacting adsorbates. We also show that this trend is not affected by the electrical fields present at the solid-electrolyte interface during electrocatalysis. Our results explain how copper can catalyze the production of higher hydrocarbons and oxygenates in the electrochemical environment, despite producing only single carbon atom products in gas-phase catalysis, and how CC bonds can be formed at room temperature in the electrochemical environment, whereas substantially higher temperatures are needed in the Fischer-Tropsch catalysis. The unique feature of the electrochemical environment is that the chemical potential of hydrogen (electrons and protons) can be varied through the applied potential. This allows a variation of the degree of hydrogenation of the reactants and thus the activation barrier for CC coupling. [ABSTRACT FROM AUTHOR]

Catalytic processes that employ Ru catalysts in supercritical water have been shown to be capable of converting organics, such as wood waste, into synthetic natural gas (CH4) with high efficiencies at relatively moderate temperatures of around 400 °C. However, the exact roles of the catalyst and the descriptors that would enable the search for other catalysts with high conversions have not been determined. In the current work, we use electronic structure calculations coupled with batch experiments to understand the interaction of methane (CH4) and water (H2O) with a common catalyst material, ruthenium, to understand the final steps of the methanation reaction. The calculations predict that when CH4 and H2O react with the Ru surface, the species will undergo rapid scrambling; interchanging most of the hydrogens with the surface before escaping as CH4 and H2O once again. We conducted experiments using CH4 as a feedstock in supercritical D2O (deuterated water) in the presence of a commercially available carbon-supported Ru catalyst, and found this mechanism to be confirmed: nearly all reacted CH4 was converted to the fully substituted CD4 or the 3/4-substituted CHD3 isotopomers, with less significant production of the 1/4- or 1/2-substituted species CH3D and CH2D2. The experiment was repeated with an in-house impregnated RuO2-on-carbon catalyst, with similar results. Although other criteria such as the ability to cleave CC and CO bonds and resistance to poisoning will also prove important, this study suggests that a characteristic of an effective catalyst for supercritical water gasification to methane is its ability to promote rapid equilibria through scrambling mechanisms. [ABSTRACT FROM AUTHOR]

The oxygen evolution reaction (OER) on the rutile MTiO2(110) (M=V, Nb, Ta, Cr, Mo, W, Mn, Fe, Ru, Ir, Ni) surfaces was investigated by using density functional theory calculations. The stability of different doped TiO2 systems was analyzed. The scaling relationship between the binding energies of OER intermediates (HOO* versus HO*) is found to follow essentially the same trend as for undoped oxides. Our theoretical analysis shows a lower overpotential associated with OER on the doped MTiO2(110) than on the undoped TiO2(110). The theoretical activity of Cr-, Mo-, Mn-, and Ir-doped TiO2 is found to be close to that of RuO2(110) for some of the configurations in consideration. [ABSTRACT FROM AUTHOR]

Trends in electrocatalytic activity of the oxygen evolution reaction (OER) are investigated on the basis of a large database of HO* and HOO* adsorption energies on oxide surfaces. The theoretical overpotential was calculated by applying standard density functional theory in combination with the computational standard hydrogen electrode (SHE) model. We showed that by the discovery of a universal scaling relation between the adsorption energies of HOO* vs HO*, it is possible to analyze the reaction free energy diagrams of all the oxides in a general way. This gave rise to an activity volcano that was the same for a wide variety of oxide catalyst materials and a universal descriptor for the oxygen evolution activity, which suggests a fundamental limitation on the maximum oxygen evolution activity of planar oxide catalysts. [ABSTRACT FROM AUTHOR]