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Sulfur poisoning is a crucial problem for solid oxide fuel cell (SOFC) anode leading to increasing research works on the development of the anode materials with high sulfur tolerance. By the first principle calculations of hydrogen sulfide dissociation and sulfur atoms diffusion at the interface between the Ni or Mo-doped-nickel and Yttria-Stabilized Zirconia (YSZ), we find that Mo-doped-Ni/YSZ anode not only increases the hydrogen sulfide dissociation barriers, but also increases the barriers of the sulfur diffusion to the oxygen vacancy at the interface of Ni and YSZ, especially for YSZ in oxygen enriched conditions. Here we offer a new theoretical study of Mo-doped-Ni/YSZ sulfur poisoning tolerance at the interface. [Display omitted] • Mo–Ni/YSZ can effectively increase the hydrogen sulfide dissociation energy barrier. • Mo–Ni/YSZ can suppress sulfur diffusion to the interfacial oxygen vacancy. • Mo–Ni/YSZ+O can weaken the sulfur binding and sulfur diffusion. • Mo–Ni/YSZ can be developed as a potential sulfur poisoning tolerant anode material. [ABSTRACT FROM AUTHOR]

• 2D ZrS 2 /GaS van der Waals heterostructure (vdWH) were studied. • The electrical field changed the band alignment from type-II to type-I at -0.2 V/Å. • The biaxial strain changed the band alignment from type-II to type-I at -1% strain. • The compressive strain increase the optical adsorption coefficients in visible region. Via first-principle methods, the electronic structures and optical properties of 2D ZrS 2 /GaS van der Waals heterostructure (vdWH) are studied. It is found that the band alignment changes from type-II to type-I under negative electrical field, and compressive strains. The transition points are -0.2 V/Å and -1%, respectively. The band gap changes efficiently under positive electrical field and compressive strains. The tensile strains increase the optical adsorption coefficients in ultraviolet regions, while the compressive strains increase the optical adsorption coefficients in visible region significantly. [ABSTRACT FROM AUTHOR]

Abstract High activity bifunctional non-noble electrocatalysts, targeting both ORR and OER, are rationally designed by integrating the merits of both NiFe 2 O 4 quantum dots and carbons nanotubes (CNTs) (NiFe 2 O 4(QDs) /CNTs), which possesses large specific surface area (584 m2 g−1), abundant NiFe 2 O 4 quantum dots and superior conductivity. Specially, the mechanism for the formation of quantum dots in relation to Fe/Ni ratio and the corresponding activity of ORR and OER are studied carefully. Consequently, NiFe 2 O 4(QDs) /CNTs exhibits superior bifunctional oxygen electrocatalytic activities with the lowest the potential difference (ΔE) of 0.9 V, outperforming well-known commercial Pt/C and IrO 2 , directly demonstrating the advantages of quantum dots catalysts on providing more effective actives sites and adsorption-desorption sites to promote oxygen reaction kinetics. NiFe 2 O 4(QDs) /CNTs, as high-performance catalyst used in liquid and flexible metal-air batteries, realize high power density, high specific capacity, long-term rechargeability (over 800 h), and extremely low charge-discharge voltage gaps (only 0.62 V) in ambient atmosphere. Furthermore, the metal-air batteries with flexible configuration effectively prevent the migration of Zn2+/Mg2+, the production of carbonate and the hydrogen evolution reaction. Density functional theory calculations further illustrate that the NiFe 2 O 4(QDs) on CNT has a very active ORR and OER site at the interface Ni site. The work offers prospects for the rational design of quantum dots containing composites to achieve their practicalities in next generation of metal-air batteries. Graphical abstract Quantum dots bifunctional catalyst is synthesized on the basis of a governable nanoscale designed strategy. The mechanism of the formation of quantum dots is revealed. Importantly, NiFe 2 O 4(QDs) /CNTs, due to the effect of quantum dots and the strong coupling, can rapidly accelerates the oxygen electrochemical process and demonstrates enormous potential in liquid and flexible metal-air battery. fx1 Highlights • A tunable nanoscale designed strategy was proposed to synthesize newly bifunctional quantum dot catalyst. • NiFe 2 O 4(QDs) /CNTs demonstrates excellent activity and stability for ORR and OER. • NiFe 2 O 4(QDs) /CNTs is used as a cathode material for metal-air battery and its flexible devices for the first time. • Liquid/ flexible magnesium-air batteries assembled with NiFe 2 O 4(QDs) /CNTs exhibits the best performance ever reported. • DFT calculations illustrate that the NiFe 2 O 4(QDs) on CNT have an active ORR and OER site at the interface Ni site. [ABSTRACT FROM AUTHOR]

Abstract H 2 dissociation barriers on Ag (111), Ag monolayer on WC (0001) (Ag ML /WC), Ag monolayer doped by Pt atom on WC (0001) (Ag ML Pt-d/WC) surface are decreasing from 1.07 to 0.03 eV. The ab initio atomistic thermodynamic data shows that at typical planar SOFC operating temperatures of 923–1073 K, under 100000-ppm pH 2 S/pH 2 , Ag ML Pt-d/WC can be sulfur free clean surface. Therefore, compared with traditional Nickel/Yttria-stabilized zirconia (Ni/YSZ) Solid Oxide Fuel Cells (SOFCs) anode, Ag ML Pt-d/WC shows high activity towards H 2 dissociation and high tolerance of sulfur poisoning. Graphical abstract Ag ML Pt-d/WC shows high activity towards H 2 dissociation and high tolerance of sulfur poisoning. Image 1 Highlights • A strategy to design an ideal sulfur tolerant anode material is proposed. • H 2 dissociation and sulfur adsorption on fours surfaces are presented. • Ag ML Pt-d/WC shows high activity towards H 2 dissociation. • Ag ML Pt-d/WC shows high tolerance towards sulfur poisoning. [ABSTRACT FROM AUTHOR]

In this study, we employ density functional theory based on first-principles calculations to investigate the CO oxidation performance of a Cu-doped C 3 N monolayer with N and C vacancies, which is a promising low-temperature and high-activity catalyst. We find that Cu dopants are more stably anchored at both the N and C vacancies of the C 3 N monolayer. To comprehensively understand the effect of N and C vacancies on CO oxidation, we investigate both the Eley–Rideal and Langmuir–Hinshelwood (LH) mechanisms. Our results indicate that the LH mechanism exhibits much lower barriers for the rate-limiting step of CO oxidation, suggesting its excellent performance in this process. Moreover, the charge state of Cu atoms and the asymmetric atomic interface at the C vacancy lead to a lower rate-limiting barrier for CO oxidation compared to that at the N vacancy (0.5 vs 0.71 eV). This study represents a promising strategy to enhance the activity and selectivity of CO oxidation by controlling the asymmetric atomic interface of single-atom catalysts. • The single Cu atom anchored C 3 N monolayer catalyst has been designed. • The Cu atom in the N or C vacancy of C 3 N greatly improved its stability. • The LH mechanism is favored to occur at room temperature on the Cu @ C 3 N. • Cu in C vacancy is better than that in N vacancy of C 3 N for CO oxidation. [ABSTRACT FROM AUTHOR]

The effects of sulfur poisoning on the (1 0 0), (1 1 0) and (1 1 1) surfaces of pure Ni and Cu/Ni alloy are studied in consideration of the effect of electric field. The effects of Cu dopants on the S poisoning characteristics are analyzed by the means of the density functional theory results in combination with thermodynamics data using the ab initio atomistic thermodynamic method. When the Cu concentration increases to 50% on the surface layer of the Cu/Ni alloy, the (1 1 0) surface becomes the most vulnerable to the sulfur poisoning. Ni with a copper skin can mostly decrease the sulfur poisoning effect. Especially under the electric field of 1.0 V/Å, the sulfur adsorption and phase transition temperature can be further reduced. We therefore propose that Ni surfaces with copper skin can be very effective to improve the resistance to sulfur poisoning of the Ni anode under high electric field. [ABSTRACT FROM AUTHOR]

The sulfur poisoning properties of the nickel/oxygen-enriched yttria-stabilized zirconia (denoted as Ni/YSZ + O) with or without interface O vacancy are studied using the first-principles method based on density functional theory. The effects of the extra O atom at the subsurface vacancy of Ni/YSZ are focused. It is found that S at the Ni/YSZ + O can diffuse easily away from the interface oxygen to the top Ni layer sites. With the formation of O vacancy at the Ni/YSZ + O interface (denoted as Ni/(YSZ + O)-O v ), the adsorbed S prefers to diffuse back to the Ni/YSZ interface O vacancy. Compared with Ni/YSZ-O v , the Ni/(YSZ + O)-O v can effectively not only weaken the S adsorption at the interface O vacancy site, but also improve the diffusion of S out of the interface O vacancy. Therefore, the Ni/YSZ + O can help to alleviate the sulfur poisoning at the interface O vacancy site as compared with the Ni/YSZ. [ABSTRACT FROM AUTHOR]

Carbon removal from the anode triple-phase boundary (TPB) of solid oxide fuel cells (SOFCs) by adsorbed water molecule was studied using the density functional calculations, and a detailed dynamic picture was presented. It is found that the adsorbed H 2 O molecule can dissociate easily at the Ni/YSZ interface and on the YSZ part compared with the Ni part and react with the interface carbon to form the CHO species. The dissociation process of CHO to CH and O is more favorable as compared with that of CHO to CO and H. The CH fragment can easily diffuse to the O vacancy formed in the dynamic reaction processes and dissociate into C and H, which regenerates carbon at the interface. This might be the main reasons for the low efficiency of carbon removal from the TPB of Ni/YSZ by adsorbed water. [ABSTRACT FROM AUTHOR]

CO dissociation on clean and hydrogen covered Nickel/Yttrium–Stabilized Zirconia (Ni/YSZ) with interface oxygen vacancy is studied using the first-principles method based on density functional theory. It is found that the CO can be trapped at the interface O vacancy and the trapped CO can dissociate to C and O with a much lower dissociation barrier as compared with that on the pure Ni (111) surface (1.74 vs 2.89 eV). When H atom precovers the Ni part, the H associated CO dissociation path (H + CO → CHO, CHO → CH + O) is preferred, while when H atom precovers at the YSZ part, the direct CO dissociation (CO → C + O) is preferred. Overall, either the H at the Ni part or the YSZ part, the CO dissociations are both accelerated (0.90, 1.41 vs 1.74 eV). Therefore, we propose that the carbon deposition may form easily at the interface oxygen vacancy of triple phase boundary (TPB) and the precovered H atom can accelerate the CO dissociation, which offers new understanding on the carbon deposition of the Ni/YSZ anode of solid oxide fuel cell with the pure CO or CO and H 2 mixture as the fuel. [ABSTRACT FROM AUTHOR]

The effects of IB metal (Gold, Silver, and Copper) dopants at the triple phase boundary (TPB) on the resistance to sulfur poisoning of the Nickel/Yttria-Stabilized Zirconia (YSZ) with interface oxygen vacancy (denoted as Ni/YSZ-Ov) are studied using the first-principles method based on density functional theory. Models with Au, Ag, Cu dopants at the TPB of Ni/YSZ-Ov are proposed. It is found that the Au dopant prefers to be at the neighbor of the oxygen vacancy site (denoted as NiAu-d/YSZ-Ov) while the Ag, Cu dopants tend to be located at the top Ni layer, which have little effects on the sulfur adsorption at the interface oxygen vacancy site. Compared with Ni/YSZ-Ov, the NiAu-d/YSZ-Ov can not only weaken the sulfur adsorption at the interface oxygen vacancy site, but also restrain the diffusion of sulfur to the interface oxygen vacancy. Instead, the adsorbed S at the oxygen vacancy is more easily to diffuse out of the interface oxygen vacancy site. So we propose that doping Au in Ni at the neighbor of the interface oxygen vacancy site would be good way to increase the resistance to sulfur poisoning of the Ni/YSZ-Ov anode. [ABSTRACT FROM AUTHOR]

Abstract: The carbon deposition at the Triple Phase Boundary (TPB) of the Nickel/Yttrium-Stabilized Zirconia (YSZ) interface is studied using the first-principles method based on density functional theory, with consideration of the interface oxygen vacancy. It is found that the CH fragment (the most stable dissociation products of CH4 on Ni catalyst) can easily diffuse and be trapped at the O vacancy. The trapped CH can dissociate to C and H with a much lower dissociation barrier (0.74 eV) as compared with that (1.39 eV) on the pure Ni (111) surface. Therefore, we propose that the carbon deposition may form easily at the interface oxygen vacancy of TPB as compared with that on the pure Ni (111) surface, which offers new understanding on the carbon deposition of the Ni/YSZ anode of solid oxide fuel cell. [Copyright &y& Elsevier]

Abstract: The adsorption and diffusion properties of sulfur on the Ni/YSZ (yttrium-stabilized zirconia) are studied using density functional theory calculations with the particular focus on the influence of the oxygen vacancy at interface. It is found that the adsorbed sulfur does not favor to be located at the stoichiometric Ni/YSZ interface. Instead, it diffuses much easily away from the interface due to the repulsion between the formed S− and the interface O2−. With the formation of O vacancy at the Ni/YSZ interface, the diffusion direction of sulfur is reversed. The adsorbed S− diffuses back to the Ni/YSZ interface and is oxidized to S2− and trapped at the oxygen vacancy. Moreover, the trapped sulfur is very difficult to be removed by the fuel (e.g., H2). The results would further our understanding on the mechanism of sulfur poisoning on the Ni/YSZ anode of solid oxide fuel cells (SOFCs). [Copyright &y& Elsevier]

Abstract: The adsorption, diffusion and dissociation properties of O2 on the icosahedron (Ih) Ni@Pt12 core–shell nanoparticle were investigated using the ab initio density functional theory calculations. It is found that, compared with the Pt(111) surface, the Ih Ni@Pt12 core–shell nanoparticle can enhance the adsorption, diffusion and dissociation of O2, as well as the adsorption and diffusion of the atomic O (the dissociation product of O2), and therefore serve as a good catalyst for oxygen reduction reaction. Our study gives a reasonable theoretical explanation to the high catalytic activity of the Ni@Pt core–shell nanoparticles for the oxygen reduction reaction. [Copyright &y& Elsevier]

Metal-organic frameworks (MOFs), an exciting class of porous crystalline materials, are suitable for adsorptive removal of toxic heavy metal-ethylenediaminetetraacetic acid (M-EDTA) complexes from wastewater. In this paper, water-stable UiO-66(Zr) with well-defined morphology was successfully synthesized through a facile microwave-assisted solvothermal method and employed as nanotraps for the efficient capture of the three M-EDTA complexes, Cu-EDTA, Pb-EDTA, and Ni-EDTA. The adsorption behaviors, effects of solution pH and co-existing anions, as well as the eluant and desorption were investigated. The obtained UiO-66(Zr) showed good stability and excellent uptake capacity of M-EDTA in a wide pH range (3.0–10.0). UiO-66(Zr) exhibited a higher removal efficiency of Cu-EDTA (57.56 mg/g), Pb-EDTA (120.6 mg/g), and Ni-EDTA (54.27 mg/g). Based on the overall analysis results, our findings show that EDTA-metal complex ions can be adsorbed inside UiO-66(Zr) mainly through the Lewis‐acid/‐base interactions and possible anion-π interaction with strong binding energies. Size-matching EDTA-metal complexes confined in the UiO-66(Zr) with flexible geometry would also contribute to the fast adsorption kinetics as well as the selective adsorption of different M-EDTA complexes. ga1 • Water-stable UiO-66(Zr) employed as "Nanotraps" for efficient capture of the heavy metals–EDTA complexes. • UiO-66(Zr) exhibited excellent and steady uptake performance in a wide pH range. • Adsorption mechanisms were investigated comprehensively through both experimental and theoretical methods. [ABSTRACT FROM AUTHOR]

• Metal oxide anchored MnO 2 /CNTs hybrid catalyst is exploited. • The hierarchical catalysts exhibit better catalytic activities than Pt/C + IrO 2. • Metal oxide activated the neighbor Mn sites in these hybrid catalysts. • The Co-MnO 2 /CNTs-based Zn-air battery exhibit high power density. For Zn-air batteries, much research is still needed to obtain low-cost, high-efficient, and strong durability bifunctional catalysts to promote various electrochemical reactions. In this article, MnO 2 /carbon-nanotubes (CNTs) hybrid catalysts anchored with a metal oxide (M−MnO 2 /CNTs) are developed via a facile hydrothermal process toward an efficient oxygen catalytic (evolution and reduction) reactions. M−MnO 2 /CNTs displays better catalytic activity than MnO 2 /CNTs. The overpotential of Co-MnO 2 /CNTs is lowered to 0.803 V, very close to that of Pt/C + IrO 2 (0.801 V). Moreover, Co-MnO 2 /CNTs exhibits faster kinetics for oxygen evolution reaction with low Tafel slope (62 mV dec−1) than Pt/C + IrO 2. The improved performance and stability originated from (i) the novel hierarchal structure improving the mass transport, (ii) the redistribution of electrons activating the Mn catalytic sites, (iii) the coupling effect between the metal oxide and MnO 2 /CNTs, and (iv) an excellent conductivity building a fast electron transfer high-way. The density functional theory results reveal that the anchored metal oxide cluster directly activates neighbor Mn sites on the surface of the hybrid catalyst, and enhances the oxygen catalytic activity by decreasing the bonding with OH and OOH. Accordingly, the maximum power density of the Co-MnO 2 /CNTs-based Zn-air battery reaches 342.7 mW cm−2. The Zn-air battery also exhibits good charge–discharge stability with a low voltage gap of 0.72 V for 128 h. This work provides an effective method to achieve MnO 2 /CNTs materials with tailored catalytic activity by anchoring different metal oxides and demonstrates great potential in the field of high specific energy batteries for electrical vehicles, portable electronics, and wearable devices. [ABSTRACT FROM AUTHOR]

Due to the lack of highly efficient and low-cost oxygen reduction reaction/oxygen evolution reaction (ORR/OER) catalyst and alkaline anion exchange membrane (AEM), advanced rechargeable zinc-air batteries are largely hindered in many applications from wearable electronics to electric vehicles. Herein, a hybrid of porous Co 3 O 4 anchoring on MnO 2 , then interpenetrating with CNTs (Co 3 O 4 /MnO 2 -CNTs) is synthesized via facile hydrothermal process, and an AEM (CS/EMImC-Co-EP/GO) employing semi-interpenetrating network structure is fabricated with a simple solution-casting method. The porous nanoparticles and chrysalis-like hybrid as well as strong bi-metallic coupling effect build highways and buffer zones for reactant and electrons transfer for ORR/OER. In addition, due to the competition of bottom Co atoms, the density functional theory (DFT) proves that the neighbor Mn sites (Mn1 and Mn2) of the MnO 2 (110) surface are evidently activated, which prompts the catalytic activity of hybrids by making the Mn1, Mn2 3d density of states move forward lower energy entirely. As a result, Co 3 O 4 /MnO 2 -CNTs exhibit superior ORR/OER activities with the low potential difference (ΔE) of 0.85 V and impressive performances in rechargeable aqueous zinc-air batteries (power density: 534 mW cm−2). Moreover, combining AEM integrated into rechargeable flexible all-solid-state zinc-air batteries and stack, the enhancement natures of wearable devices are achieved even under different bending angles benefiting from high hydroxyl anion conductivity and remarkable flexibility of AEM semi-interpenetrating network, which accelerates ion transport by the synergy of hopping and vehicle mechanisms. Furthermore, the flexible all-solid-state zinc-air batteries show excellent tolerance toxicity of CO 2. A high-performing flexible all-solid-state Zn-air battery is achieved by coordinated hierarchical chrysalis-like Co/Mn electrocatalyst and heterostructure GO-enhanced anion exchange membrane. Image 1 • Co/Mn double oxide intertwined CNTs bifunctional chrysalis-like air cathodes have been developed. • The single Zn-air cell delivers a discharge peak power density over 500 mW/cm2, four times that using Pt/C. • The 3-cell Zn-air stack represents an advanced level consistency of each cell, which has not been reported previously. • °°°°°°The flexible batteries show strong durability to CO 2 penetration due to the use of flexible anion-exchange membranes. • DFT proves that MnO 2 (110) surface are activated, making Mn1, Mn2 3d density of states move forward lower energy. [ABSTRACT FROM AUTHOR]

The supported catalysts have received great attentions due to their high catalytic activity, low cost and good stability. Here we report the stability, wetting ability, corrosion resistance and catalytic activity of the supported catalysts with group 9, 10 and 11 metals (M = Co, Rh, Ir, Ni, Pd, Pt, Cu, Ag, Au) monolayers (ML) deposited on NbC(001), denoted as M ML /NbC(001). The Pd ML /NbC(001) and Pt ML /NbC(001) are testified as the most stable and active ones with the former even better on the whole. The catalytic activities toward oxygen reduction reactions (ORR) are clarified by the dissociation and the change in Gibbs free energies for the elementary reaction steps of O 2 on Pd ML /NbC(001). [ABSTRACT FROM AUTHOR]

Abstract: The adsorption and dissociation of H2S on the yttria-stabilized zirconia (YSZ) (111) surface are studied using the first-principles methods. It is found that H2S and SH species are bound weakly on the YSZ(111) surface. Sulfur atom is essentially immobile both into the YSZ bulk and along the surface. Instead, it is stably anchored on the O atop of the YSZ surface with the formation of the SO2− fragment. The nudged elastic band (NEB) calculations show that the formation of SH from H2S (H2S → SH + H) is very easy, while the presence of a co-adsorbed H would inhibit the further dissociation of SH. In contrast, the hydrogenation of the adsorbed sulfur is rather easy. It is concluded that H could inhibit the formation of sulfur, thus the sulfur poisoning of the YSZ surface would be prevented by hydrogen. [Copyright &y& Elsevier]

• The decreased (HDL-c + LDL-c)/TC ratio may be a novel marker to identify LpX. • The decreased (HDL-c + LDL-c)/TC ratio was associated with poor liver function. Abnormal lipid metabolism manifests as hypercholesterolemia in patients with obstructive jaundice due to lipoprotein X (LpX). Our aim was to explore the clinical laboratory characteristics of patients with obstructive jaundice accompanied by dyslipidemia in a large number of samples. A total of 665 patients with obstructive jaundice were included and categorized into two groups (with/without dyslipidemia) based on the ratio of the sum of HDL-c and LDL-c to total cholesterol [(HDL-c + LDL-c)/TC] with a cut-off value of 0.695. Laboratory liver, kidney, and blood lipid parameters were determined. Cholesterol composition assessment was performed by ultracentrifugation and high-performance liquid chromatography (UC-HPLC), and serum protein profiles were analyzed by capillary electrophoresis. Liver function in patients with obstructive jaundice accompanied by dyslipidemia was more aggravated than that in patients with simple obstructive jaundice (P < 0.05). The (HDL-c + LDL-c)/TC ratio was negatively correlated with bilirubin levels (P < 0.05). In addition, the difference in ApoB/LDL-c ratios was statistically significant between the obstructive jaundice accompanied by dyslipidemia group and healthy control group (P < 0.05). The LDL-c concentration determined by the UC-HPLC method was more than five times that determined by the enzymatic method (P < 0.05). Bisalbuminemia was found in 43 of 60 patients with obstructive jaundice accompanied by hypercholesterolemia. In patients with obstructive jaundice, the decreased (HDL-c + LDL-c)/TC ratio may be a novel marker to identify dyslipidemia secondary to LpX. The decreased ratio was associated with poor liver function and indicated disease progression. [ABSTRACT FROM AUTHOR]

Neuroimmune and neurodegenerative ailments impose a substantial societal burden. Neuroimmune disorders involve the intricate regulatory interactions between the immune system and the central nervous system. Prominent examples of neuroimmune disorders encompass multiple sclerosis and neuromyelitis optica. Neurodegenerative diseases result from neuronal degeneration or demyelination in the brain or spinal cord, such as Alzheimer's disease, Parkinson's disease, Huntington's disease, and amyotrophic lateral sclerosis. The precise underlying pathogenesis of these conditions remains incompletely understood. Ferroptosis, a programmed form of cell death characterised by lipid peroxidation and iron overload, plays a pivotal role in neuroimmune and neurodegenerative diseases. In this review, we provide a detailed overview of ferroptosis, its mechanisms, pathways, and regulation during the progression of neuroimmune and neurodegenerative diseases. Furthermore, we summarise the impact of ferroptosis on neuroimmune-related cells (T cells, B cells, neutrophils, and macrophages) and neural cells (glial cells and neurons). Finally, we explore the potential therapeutic implications of ferroptosis inhibitors in diverse neuroimmune and neurodegenerative diseases. [Display omitted] • Summarized the mechanisms and pathways of ferroptosis, and its susceptibility to environmental factors. • Clarified the potential role of ferroptosis in neuroimmune and neurodegenerative diseases. • Provided an overview of the localization of ferroptosis in immune and neural cells of CNS immune and degenerative diseases. • Presented a summary of ferroptosis inhibitors for novel therapeutic development. [ABSTRACT FROM AUTHOR]

Abstract: The interaction of H2S with the Cu/CeO2 system is investigated using the first-principles method. It is found that the formation energy of surface oxygen vacancies is lower than that of interface oxygen vacancies and the spillover of an oxygen ion from ceria to Cu strip is an exothermic process, suggesting that the oxygen ions in the substrate are extremely active. The dissociation of H2S molecule forms atomic S, which is absorbed preferentially at the Cu strip on both unreduced and reduced Cu/CeO2(110), instead of interacting with the ceria and diffusing into the ceria bulk, alleviating the deactivation of the ceria. On the other hand, the sulfur atom at the Cu strip could be removed by forming SO2 at suitable partial pressure of water as suggested by our thermodynamics prediction. Therefore the accumulation of sulfur at the Cu strip and the sulfur poisoning to the Cu/CeO2 system can be avoided. [Copyright &y& Elsevier]

Abstract: The interaction of SO2 with the yttria-stabilized zirconia (YSZ) (111) and oxygen-enriched YSZ (111) (YSZ+O) surface is investigated using the first-principles method based density functional theory (DFT). It is found that SO2 is adsorbed either as a molecule or forms SO2− 3 species with new S O bonds to a surface oxygen on the YSZ (111) surface. In addition, there exist other species, e.g., SO3 and SO2− 4 on the very active YSZ+O (111) surface. Using the ab initio atomistic thermodynamics method, we present a detailed analysis on the stability of the SO2 YSZ/YSZ+O system as a function of the ambient conditions. [Copyright &y& Elsevier]