Intrinsic dipole engineering for enhanced hydrogen evolution of 2D Janus MXenes DOI Creative Commons

Zixuan Yang,

Tao Huang, Lei Li

и другие.

Journal of Applied Physics, Год журнала: 2025, Номер 137(19)

Опубликована: Май 15, 2025

Harnessing intrinsic properties to modulate the electronic structure of two-dimensional (2D) materials is essential for clean energy conversion, but challenging. Herein, we demonstrate that tuning dipole an effective strategy enhance hydrogen evolution reaction (HER) activity 2D Janus MXenes, which exemplified by Mo2C_XY (X/Y = O, F, S, H, OH), using density functional theory calculations. Particularly, Mo2C_OF exhibits four dipoles (μS↑, μM↑, μL↑, and μ↓), each characterized distinct magnitudes and/or directions originated from Mo3+ displacement its phase change. We propose a single-atom moment elucidate underlying mechanism controlling variation moments in monolayer MXenes. It found significantly influences HER activity. Specifically, adsorption H reduced when direction points toward adsorbed intermediate. Among them, Mo2C_OOH has Gibbs free −0.04 eV, surpassing catalytic performance commercial Pt. Furthermore, can be tuned via external strain or doping, providing pathway optimizing performance.

Язык: Английский

Multi-atomic loaded C2N1 catalysts for CO2 reduction to CO or formic acid DOI
Yimeng Sun, Lin Tao, Mingjie Wu

и другие.

Nanoscale, Год журнала: 2024, Номер 16(20), С. 9791 - 9801

Опубликована: Янв. 1, 2024

Triple-atom catalysts exhibit moderate adsorption energy for intermediate species, enabling the optimal performance of CO 2 electrocatalytic reduction reaction.

Язык: Английский

Процитировано

21
Recent advances in the development of single atom catalysts for oxygen evolution reaction DOI Creative Commons
Sai Li,

Zeyi Xin,

Yue Luo

и другие.

International Journal of Hydrogen Energy, Год журнала: 2024, Номер 82, С. 1081 - 1100

Опубликована: Авг. 9, 2024

Язык: Английский

Процитировано

15
Applications of machine learning in surfaces and interfaces DOI Open Access
Shaofeng Xu, Jing‐Yuan Wu, Ying Guo

и другие.

Chemical Physics Reviews, Год журнала: 2025, Номер 6(1)

Опубликована: Март 1, 2025

Surfaces and interfaces play key roles in chemical material science. Understanding physical processes at complex surfaces is a challenging task. Machine learning provides powerful tool to help analyze accelerate simulations. This comprehensive review affords an overview of the applications machine study systems materials. We categorize into following broad categories: solid–solid interface, solid–liquid liquid–liquid surface solid, liquid, three-phase interfaces. High-throughput screening, combined first-principles calculations, force field accelerated molecular dynamics simulations are used rational design such as all-solid-state batteries, solar cells, heterogeneous catalysis. detailed information on for

Язык: Английский

Процитировано

1
Fully automated high-throughput computer-based catalytic material screening framework and its application on the new-generation Tianhe supercomputer DOI
Can Leng, Xuguang Chen, Jie Liu

и другие.

Computational Materials Science, Год журнала: 2025, Номер 252, С. 113775 - 113775

Опубликована: Фев. 23, 2025

Язык: Английский

Процитировано

0
Intrinsic dipole engineering for enhanced hydrogen evolution of 2D Janus MXenes DOI Creative Commons

Zixuan Yang,

Tao Huang, Lei Li

и другие.

Journal of Applied Physics, Год журнала: 2025, Номер 137(19)

Опубликована: Май 15, 2025

Harnessing intrinsic properties to modulate the electronic structure of two-dimensional (2D) materials is essential for clean energy conversion, but challenging. Herein, we demonstrate that tuning dipole an effective strategy enhance hydrogen evolution reaction (HER) activity 2D Janus MXenes, which exemplified by Mo2C_XY (X/Y = O, F, S, H, OH), using density functional theory calculations. Particularly, Mo2C_OF exhibits four dipoles (μS↑, μM↑, μL↑, and μ↓), each characterized distinct magnitudes and/or directions originated from Mo3+ displacement its phase change. We propose a single-atom moment elucidate underlying mechanism controlling variation moments in monolayer MXenes. It found significantly influences HER activity. Specifically, adsorption H reduced when direction points toward adsorbed intermediate. Among them, Mo2C_OOH has Gibbs free −0.04 eV, surpassing catalytic performance commercial Pt. Furthermore, can be tuned via external strain or doping, providing pathway optimizing performance.

Язык: Английский

Процитировано

0