Theoretical modeling of electrochemical proton-coupled electron transfer

RE Warburton, AV Soudackov… - Chemical …, 2022 - ACS Publications
Proton-coupled electron transfer (PCET) plays an essential role in a wide range of
electrocatalytic processes. A vast array of theoretical and computational methods have been …

Emerging Atomistic Modeling Methods for Heterogeneous Electrocatalysis

Z Levell, J Le, S Yu, R Wang, S Ethirajan… - Chemical …, 2024 - ACS Publications
Heterogeneous electrocatalysis lies at the center of various technologies that could help
enable a sustainable future. However, its complexity makes it challenging to accurately and …

Efficient urea electrosynthesis from carbon dioxide and nitrate via alternating Cu–W bimetallic C–N coupling sites

Y Zhao, Y Ding, W Li, C Liu, Y Li, Z Zhao… - Nature …, 2023 - nature.com
Electrocatalytic urea synthesis is an emerging alternative technology to the traditional
energy-intensive industrial urea synthesis protocol. Novel strategies are urgently needed to …

Coverage-driven selectivity switch from ethylene to acetate in high-rate CO2/CO electrolysis

P Wei, D Gao, T Liu, H Li, J Sang, C Wang… - Nature …, 2023 - nature.com
Tuning catalyst microenvironments by electrolytes and organic modifications is effective in
improving CO2 electrolysis performance. An alternative way is to use mixed CO/CO2 feeds …

Comprehensive H2O Molecules Regulation via Deep Eutectic Solvents for Ultra‐Stable Zinc Metal Anode

M Li, X Wang, J Hu, J Zhu, C Niu, H Zhang… - Angewandte …, 2023 - Wiley Online Library
The corrosion, parasitic reactions, and aggravated dendrite growth severely restrict
development of aqueous Zn metal batteries. Here, we report a novel strategy to break the …

Induced activation of the commercial Cu/ZnO/Al2O3 catalyst for the steam reforming of methanol

D Li, F Xu, X Tang, S Dai, T Pu, X Liu, P Tian, F Xuan… - Nature Catalysis, 2022 - nature.com
The surface structure of heterogeneous catalysts is closely associated with their catalytic
performance. Current efforts for structural modification mainly focus on improving the catalyst …

Dual hydrogen production from electrocatalytic water reduction coupled with formaldehyde oxidation via a copper-silver electrocatalyst

G Li, G Han, L Wang, X Cui, NK Moehring… - Nature …, 2023 - nature.com
The broad employment of water electrolysis for hydrogen (H2) production is restricted by its
large voltage requirement and low energy conversion efficiency because of the sluggish …

Lead halide–templated crystallization of methylamine-free perovskite for efficient photovoltaic modules

T Bu, J Li, H Li, C Tian, J Su, G Tong, LK Ono, C Wang… - Science, 2021 - science.org
Upscaling efficient and stable perovskite layers is one of the most challenging issues in the
commercialization of perovskite solar cells. Here, a lead halide–templated crystallization …

Asymmetric Sites on the ZnZrOx Catalyst for Promoting Formate Formation and Transformation in CO2 Hydrogenation

Z Feng, C Tang, P Zhang, K Li, G Li… - Journal of the …, 2023 - ACS Publications
The role of formate species for CO2 hydrogenation is still under debate. Although formate
has been frequently observed and commonly proposed as the possible intermediate, there …

A selective Au-ZnO/TiO2 hybrid photocatalyst for oxidative coupling of methane to ethane with dioxygen

S Song, H Song, L Li, S Wang, W Chu, K Peng… - Nature Catalysis, 2021 - nature.com
Direct oxidation of methane to valuable chemicals is a great challenge as catalysts with both
high activity and selectivity for the activation of inert C–H bonds are required. Here, we …