High-throughput Screening of Mechanically Interlocked Catenane Metal Complexes for Enhanced Electrocatalytic Activity DOI
Mohsen Tamtaji,

William A. Goddard,

Guanghao Chen

et al.

Journal of Materials Chemistry A, Journal Year: 2024, Volume and Issue: 12(48), P. 33948 - 33957

Published: Jan. 1, 2024

Metal complexes have been thoroughly studied for various electrochemical reactions.

Language: Английский

Nonprecious Triple-Atom Catalysts with Ultrahigh Activity for Electrochemical Reduction of Nitrate to Ammonia: A DFT Screening DOI Creative Commons
Xiangyi Zhou, Mohsen Tamtaji, Weijun Zhou

et al.

ACS Applied Materials & Interfaces, Journal Year: 2025, Volume and Issue: unknown

Published: Jan. 10, 2025

Electrochemical nitrate reduction to ammonia (NO3RR) is promising not only tackle environmental issues caused by but also produce at room temperatures. However, two critical challenges are the lack of effective electrocatalysts and understanding related reaction mechanisms. To overcome these challenges, we employed first-principles calculations thoroughly study performance mechanisms triple-atom catalysts (TACs) composed transition metals (including 27 homonuclear TACs 4 non-noble bimetallic TACs) anchored on N-doped carbon (NC). We found five candidates possessing thermodynamic electrochemical stability, high activity selectivity for production. Among them, Ni3@NC TAC show with low theoretical limiting potential −0.31 VRHE. Surprisingly, Co2Ni@NC, Co2Cu@NC, Fe2Ni@NC ultrahigh potentials 0.00 VRHE, without a determining step in whole pathways, representing best been reported up date. These facilitated circumventing limit scaling relationships, well-known obstacle single-atom catalysts. This indicates that designing suitable can be strategy efficiently electro-catalyzing NO3RR breaking relationship.

Language: Английский

Citations

0
Metal Cluster Catalysts for Electrochemical CO2 Reduction DOI
Khac Huy Dinh, Leta Takele Menisa, Hugh Warkentin

et al.

ACS Catalysis, Journal Year: 2025, Volume and Issue: unknown, P. 5731 - 5759

Published: March 24, 2025

Language: Английский

Citations

0
Systematic analysis of reaction parameters driving the hydrothermal growth of layered VS2 DOI Creative Commons
Hafiz Khurram Shahzad,

Zhengri Huang,

Sasan Ghashghaie

et al.

CrystEngComm, Journal Year: 2025, Volume and Issue: unknown

Published: Jan. 1, 2025

Parametric optimization of VS 2 synthesis via hydrothermal method.

Language: Английский

Citations

0
High-throughput Screening of Mechanically Interlocked Catenane Metal Complexes for Enhanced Electrocatalytic Activity DOI
Mohsen Tamtaji,

William A. Goddard,

Guanghao Chen

et al.

Journal of Materials Chemistry A, Journal Year: 2024, Volume and Issue: 12(48), P. 33948 - 33957

Published: Jan. 1, 2024

Metal complexes have been thoroughly studied for various electrochemical reactions.

Language: Английский

Citations

1