High-throughput screening of MIMII-PC6 dual-atom electrocatalysts for efficient and selective electrocatalytic reduction of CO2 to C1 and C2 products DOI
Jing Wang, Xiang Feng, Yangyang Song

et al.

Materials Today Physics, Journal Year: 2024, Volume and Issue: unknown, P. 101613 - 101613

Published: Dec. 1, 2024

Language: Английский

CO2 Reduction Mechanism Based on a Partially Reduced Cu Single-Atom Catalyst: A First-Principles Study DOI

Yuncheng Du,

Chu Chen

The Journal of Physical Chemistry C, Journal Year: 2025, Volume and Issue: unknown

Published: March 19, 2025

Language: Английский

Citations

0
Continuous Coordination Modulation with Differing Heteroatoms Unveils Favorable Single-atom Ni Sites for Near-unity CO Selectivity in CO2 Electroreduction DOI Creative Commons

Shuangqun Chen,

Tong Cao, Wen Yan

et al.

Chemical Science, Journal Year: 2025, Volume and Issue: unknown

Published: Jan. 1, 2025

This work explores how heteroatom substitution (C, N, and O) affects the catalytic performance of Ni-based single-atom catalysts for CO 2 electroreduction, attributing observed variations to differing competition between eCO RR HER.

Language: Английский

Citations

0
Insights into Pd-Nb@In2Se3 Electrocatalyst for High-Performance and Selective CO2 Reduction Reaction from DFT DOI Creative Commons
Lin Ju,

Xiao Tang,

Yixin Zhang

et al.

Inorganics, Journal Year: 2025, Volume and Issue: 13(5), P. 146 - 146

Published: May 5, 2025

The electrochemical CO2 reduction reaction (eCO2RR), driven by renewable energy, represents a promising strategy for mitigating atmospheric levels while generating valuable fuels and chemicals. Its practical implementation hinges on the development of highly efficient electrocatalysts. In this study, novel dual-metal atomic catalyst (DAC), composed niobium palladium single atoms anchored ferroelectric α-In2Se3 monolayer (Nb-Pd@In2Se3), is proposed based density functional theory (DFT) calculations. investigation encompassed analyses structural electronic characteristics, adsorption configurations, transition-state energetics, Gibbs free energy changes during eCO2RR process, elucidating synergistic catalytic mechanism. Nb-Pd@In2Se3 DAC system demonstrates enhanced activation compared to single-atom counterparts, which attributed complementary roles Nb Pd sites. Specifically, primarily drive carbon reduction, neighboring facilitate oxygen species removal through proton-coupled electron transfer. This dual-site interaction lowers overall barrier, promoting conversion. Notably, polarization switching In2Se3 substrate dynamically modulates barriers pathways, thereby influencing product selectivity. Our work provides theoretical guidance designing ferroelectric-supported DACs eCO2RR.

Language: Английский

Citations

0
Construction of unsaturated P-Ni coordination bond modified alloy CuNi for efficient alkaline hydrogen evolution DOI
Jie Ren,

Feng Chen,

Le Liu

et al.

Applied Surface Science, Journal Year: 2025, Volume and Issue: unknown, P. 163593 - 163593

Published: May 1, 2025

Language: Английский

Citations

0
Unlocking High-Performance CO2 Electroreduction to CO with Dual-Doped CuO Catalysts: Synergistic Effects of Sn and Ga for Enhanced Selectivity and Activity DOI
Rui Deng, Yi Huang,

Yusheng Lu

et al.

Electrochimica Acta, Journal Year: 2025, Volume and Issue: unknown, P. 146635 - 146635

Published: June 1, 2025

Language: Английский

Citations

0
Optimization Strategies for Electrocatalytic CO2 Reduction Based on Atomically Dispersed Copper: A Review DOI
Yuan Li, Bin Guan, Zhongqi Zhuang

et al.

Advanced Functional Materials, Journal Year: 2024, Volume and Issue: unknown

Published: Dec. 26, 2024

Abstract The electroreduction reaction of CO 2 (eCO RR) is considered an effective pathway for clean fuel production, greenhouse gas reduction, and resource recycling. Atomically dispersed catalysts exhibit excellent catalytic activity due to the high dispersion atoms, especially atomically copper (AD Cu). Although copper‐based materials are major single component capable producing multi‐carbon products, mechanism usually not very clear. For AD Cu catalysts, dynamic transformation species in form (nano)clusters, ions during process significantly has effect on performance eCO RR. core issue that needs be addressed how control tune aggregation atoms make it most favorable desired product or pathways. This review summarizes optimization strategies recent years from three main perspectives: interface engineering, electrode external field coupling.

Language: Английский

Citations

2
High-throughput screening of MIMII-PC6 dual-atom electrocatalysts for efficient and selective electrocatalytic reduction of CO2 to C1 and C2 products DOI
Jing Wang, Xiang Feng, Yangyang Song

et al.

Materials Today Physics, Journal Year: 2024, Volume and Issue: unknown, P. 101613 - 101613

Published: Dec. 1, 2024

Language: Английский

Citations

0