Activating HfX2 (X = S, Se and Te) for the hydrogen evolution reaction by introducing defects: a first-principles study

An ideal catalyst should have a relative hydrogen adsorption Gibbs free energy (ΔGH) close to zero [J. K. Nørskov, et al., J. Electrochem. Soc., 2005, 152, J23]. However, most of the known catalysts cannot reach this standard. Based on first-principles calculations, we studied the hydrogen evolution...

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Veröffentlicht in:	Physical chemistry chemical physics : PCCP 2023-10, Vol.25 (38), p.26043-26048
Hauptverfasser:	Chen, Jiawei, Zhang, Runqing, Luo, Jiasheng, Dong, Huafeng, Cao, Jiachun, Ling, Haojun, Li, Chuyu, Wen, Minru, Wu, Fugen
Format:	Artikel
Sprache:	eng
Schlagworte:	Catalysts Defects First principles Gibbs free energy Hafnium compounds Hydrogen evolution reactions
Online-Zugang:	Volltext
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