Modulation of Hydrogen Evolution Reaction Performance of MXenes by Doped Transition Metals: Comprehensive Exploration of High-Throughput Computing and Machine Learning DOI
Sen Lu, Zhiguo Wang,

Zhikai Gao

et al.

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

Published: April 10, 2025

Due to the unique properties of MXenes, doping transition metals can modulate their catalytic and make them potential materials for hydrogen evolution reaction (HER). Nevertheless, extensive combinatorial space poses a challenge rapid screening catalysts. To address this issue, we conducted high-throughput calculations on series metal atom-doped Ti3CNO2 Zr2HfCNO2. Furthermore, local structure corresponding electronic changes are analyzed, focusing influence HER properties. site identification features were introduced train multisite prediction model with final accuracy R2 = 0.97 predicted trend adsorption Gibbs free energy (ΔGH*) across range MXenes structures, which doped TM atoms. The results show that Nb, Sc, Rh, W, Ti, V resulted in |ΔGH*| < 0.2 eV more than 38 M'2M″CNO2, respectively, they effective dopant atoms enhancing ability M'2M″CNO2. This study not only demonstrates performance but also highlights importance models development efficient

Language: Английский

Ni3S2/NiFe LDH heterostructure catalysts with a built-in electric field for efficient water electrolysis DOI

Jianfeng Wan,

Shizheng Xie,

Yihong Sun

et al.

International Journal of Hydrogen Energy, Journal Year: 2025, Volume and Issue: 109, P. 813 - 822

Published: Feb. 14, 2025

Language: Английский

Citations

0
Modulation of Hydrogen Evolution Reaction Performance of MXenes by Doped Transition Metals: Comprehensive Exploration of High-Throughput Computing and Machine Learning DOI
Sen Lu, Zhiguo Wang,

Zhikai Gao

et al.

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

Published: April 10, 2025

Due to the unique properties of MXenes, doping transition metals can modulate their catalytic and make them potential materials for hydrogen evolution reaction (HER). Nevertheless, extensive combinatorial space poses a challenge rapid screening catalysts. To address this issue, we conducted high-throughput calculations on series metal atom-doped Ti3CNO2 Zr2HfCNO2. Furthermore, local structure corresponding electronic changes are analyzed, focusing influence HER properties. site identification features were introduced train multisite prediction model with final accuracy R2 = 0.97 predicted trend adsorption Gibbs free energy (ΔGH*) across range MXenes structures, which doped TM atoms. The results show that Nb, Sc, Rh, W, Ti, V resulted in |ΔGH*| < 0.2 eV more than 38 M'2M″CNO2, respectively, they effective dopant atoms enhancing ability M'2M″CNO2. This study not only demonstrates performance but also highlights importance models development efficient

Language: Английский

Citations

0