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[Display omitted] Engineering platinum-free catalysts for hydrogen evolution reaction (HER) with high activity and stability is essential for electrochemical hydrogen production. In this paper, we report the synthesis of cobalt-doped AlNi 3 /NiO (Co-AlNi 3 /NiO) electrode with three-dimensional nanoporous structure via chemical dealloying method. Density functional theory (DFT) calculations reveal that Co-AlNi 3 /NiO can accelerate water adsorption / dissociation and optimize adsorption–desorption energies of H* intermediates, thus improving the intrinsic HER activity. Both the introduction of Co and Al can efficiently ameliorate the electronic density around Ni sites of NiO and AlNi 3 , which can effectively reduce the energy barrier towards Volmer–Heyrovsky reaction and thus synergistically promote the hydrogen evolution. Benefiting from the large electrochemical active surface area, high electrical conductivity and electronic effect, the nanoporous Co-AlNi 3 /NiO catalyst exhibits remarkable HER activity with an overpotential of 73 mV at a current density of 10 mA cm−2 in alkaline condition, outperforming most of the reported non-precious metal catalysts. The nanoporous Co-AlNi 3 /NiO catalyst can operate continuously over 1000 h at high current densities with a robust stability. This work provides a new vision for the development of low-cost and efficient electrocatalysts for energy conversion applications. [ABSTRACT FROM AUTHOR]

[Display omitted] • 1D MWO 4 (M = Mn, Co, Cd) nanomaterials were synthesized by electrospinning method. • CoWO 4 nanotubes exhibited superior efficiency in degrading BPA under UV–Vis–NIR light. • The wide-spectrum responses mechanism for MWO 4 (M = Mn, Co, Cd) were explained by DFT. Broadening the absorption region to near-infrared (NIR) light is critical for the photocatalysis due to the larger proportion and stronger penetration of NIR light in solar energy. In the present paper, one-dimensional (1D) MWO 4 (M = Mn, Co, and Cd) materials synthesized by electrospinning technique, were studied by combining the density functional theory (DFT) with experiment results, which possessed the enhanced light absorption capability within the range of 200–2000 nm. It was proved that in the ultraviolet–visible (UV–Vis) region, the absorption bands of CoWO 4 and MnWO 4 samples were attributed to the metal-to-metal charge transfer mechanism, while the absorption of CdWO 4 sample may be referable to the ligand-to-metal charge transfer mechanism. In the near-infrared (NIR) region, the absorption of CoWO 4 and MnWO 4 primarily originated from the d-d orbital transitions of Mn2+ and Co2+. The photocatalytic experimental results showed that the degradation rates for bisphenol A (BPA) over CoWO 4 , MnWO 4 , and CdWO 4 photocatalysts under UV–Vis/NIR light irradiation for 140 min/12 h were 78.8 %/75.9 %, 23.8 %/21.3 %, 12.8 %/8.7 %, respectively. This research offers the novel insights into the precise construction of tungstate catalytic systems and contributes to the advancement of UV–Vis–NIR full spectrum photocatalytic technology, and lays a foundation for a cleaner and more environmental-friendly future. [ABSTRACT FROM AUTHOR]

[Display omitted] • Co 2 N C with diatomic pair sites was successfully prepared. • Co 2 N C exhibited much faster degradation kinetic rate than Co 1 N C. • More ROS were generated by the catalysis of Co 2 N C. • DFT calculation further revealed the enhanced activity of Co 2 sites. A novel strategy for better catalytic performance in terms of precisely tuning the metal atom number of active centers is gradually getting attention. In this paper, the Co atom pair sites on N -doped porous carbon was engineered. The binuclear Co 2 site structure was identified by aberration-corrected scanning transmission electron microscopy and X-ray absorption spectroscopy. As expected, the Co 2 N C display an outstanding Fenton-like catalysis activity in tetracycline degradation with turnover frequency exceeding 0.91 min−1 that is approximately 4 times higher than the conventional CoN 4 site. The EPR tests indicated that the ROS strength stimulated by the binuclear site was much stronger than that of single site. Theoretical density functional theory calculations reveal that the optimized adsorption configuration is the O1 of peroxymonosulfate (PMS) interacting with two Co atoms, leading to stronger interaction effect and electron transfer for PMS comparing to single atom sites. [ABSTRACT FROM AUTHOR]

[Display omitted] • The adsorption energies of CO 2 on the surface oxygen vacancies of different crystalline In 2 O 3 were calculated using DFT. • The effect of the spatial distributions of two active components on the CO 2 hydrogenation to aromatics was studied. • The acidity of catalyst under different spatial distributions was studied through NH 3 -TPD. In tandem catalysts, not only good synergy between the two active components is required, but also the precise control of the spatial distribution between the two active components of metal oxides and zeolite is crucial for the migration and conversion of reaction intermediates in the direct conversion of CO 2 to hydrocarbons. The correlation between the metal and the acidic site of zeolite has traditionally been simplified as "the closer, the better". However, it should be noted that this principle only holds true for a portion of tandem catalysts. Therefore, this paper studied the effect of different crystalline In 2 O 3 (cubic phase, hexagonal phase, and mixed cubic/hexagonal phase) and sheet HZSM-5 zeolite tandem catalysts on the activity of CO 2 hydrogenation reaction under different spatial distribution. The generalized gradient approximation (GGA) of density functional theory (DFT) were used to simulate the adsorption energy of CO 2 by oxygen vacancy on c-In 2 O 3 (1 1 1) and h-In 2 O 3 (1 0 4) planes, it was found that O v1 on c-In 2 O 3 (1 1 1) and O v4 on h-In 2 O 3 (1 0 4) had the strongest adsorption energy for CO 2. In addition, it has been observed that the proximity of the two active components (e.g., during mortar mixing) results in decreased catalytic performance. This is due to the migration of metal In, which neutralizes the acid sites of zeolites and leads to inefficient conversion of methanol reaction intermediates to aromatics. As a result, CO 2 conversion and aromatic selectivity are decreased. [ABSTRACT FROM AUTHOR]