Electrochemical reduction of carbon dioxide to multicarbon (C 2+) products: challenges and perspectives

B Chang, H Pang, F Raziq, S Wang… - Energy & …, 2023 - pubs.rsc.org
Electrocatalytic CO2 reduction has been developed as a promising and attractive strategy to
achieve carbon neutrality for sustainable chemical production. Among various reduction …

Computational discovery of transition-metal complexes: from high-throughput screening to machine learning

A Nandy, C Duan, MG Taylor, F Liu, AH Steeves… - Chemical …, 2021 - ACS Publications
Transition-metal complexes are attractive targets for the design of catalysts and functional
materials. The behavior of the metal–organic bond, while very tunable for achieving target …

High-entropy single-atom activated carbon catalysts for sustainable oxygen electrocatalysis

X Lei, Q Tang, Y Zheng, P Kidkhunthod, X Zhou… - Nature …, 2023 - nature.com
The electrocatalytic oxygen reduction and evolution of molecular oxygen, known as oxygen
electrocatalysis, is one of the most important reactions that are central to a range of energy …

Aqueous alternating electrolysis prolongs electrode lifespans under harsh operation conditions

J Liang, J Li, H Dong, Z Li, X He, Y Wang, Y Yao… - Nature …, 2024 - nature.com
It is vital to explore effective ways for prolonging electrode lifespans under harsh electrolysis
conditions, such as high current densities, acid environment, and impure water source. Here …

Design of Ru-Ni diatomic sites for efficient alkaline hydrogen oxidation

L Han, P Ou, W Liu, X Wang, HT Wang, R Zhang… - Science …, 2022 - science.org
Anion exchange membrane fuel cells are limited by the slow kinetics of alkaline hydrogen
oxidation reaction (HOR). Here, we establish HOR catalytic activities of single-atom and …

Electrosynthesis of ammonia with high selectivity and high rates via engineering of the solid-electrolyte interphase

S Li, Y Zhou, K Li, M Saccoccio, R Sažinas… - Joule, 2022 - cell.com
Ammonia is a large-scale commodity essential to fertilizer production, but the Haber-Bosch
process leads to massive emissions of carbon dioxide. Electrochemical ammonia synthesis …

Nickel dual-atom sites for electrochemical carbon dioxide reduction

Q Hao, H Zhong, J Wang, K Liu, J Yan, Z Ren… - Nature …, 2022 - nature.com
Dual-atom catalysts, combining single-atom catalysts and metal alloys, are promising
electrocatalysts for CO2 reduction but are limited by sluggish CO2 reduction kinetics and ill …

Engineering the Cu/Mo2CTx (MXene) interface to drive CO2 hydrogenation to methanol

H Zhou, Z Chen, AV López, ED López, E Lam… - Nature Catalysis, 2021 - nature.com
Abstract Development of efficient catalysts for the direct hydrogenation of CO2 to methanol is
essential for the valorization of this abundant feedstock. Here we show that a silica …

Designing single-site alloy catalysts using a degree-of-isolation descriptor

X Chang, ZJ Zhao, Z Lu, S Chen, R Luo, S Zha… - Nature …, 2023 - nature.com
Geometrically isolated metal atoms in alloy catalysts can target efficient and selective
catalysis. However, the geometric and electronic disturbance between the active atom and …

Computational methods in heterogeneous catalysis

BWJ Chen, L Xu, M Mavrikakis - Chemical Reviews, 2020 - ACS Publications
The unprecedented ability of computations to probe atomic-level details of catalytic systems
holds immense promise for the fundamentals-based bottom-up design of novel …