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1. Tuning Active Metal Atomic Spacing by Filling of Light Atoms and Resulting Reversed Hydrogen Adsorption-Distance Relationship for Efficient Catalysis

Author

Ding Chen, Ruihu Lu, Ruohan Yu, Hongyu Zhao, Dulan Wu, Youtao Yao, Kesong Yu, Jiawei Zhu, Pengxia Ji, Zonghua Pu, Zongkui Kou, Jun Yu, Jinsong Wu, and Shichun Mu

Subjects
Electrocatalysis, DFT calculation, Interstitial filling, Hydrogen evolution, Structure–activity relationships, Technology
Abstract

Highlights Density functional theory calculations indicates that interstitial B atoms can tune the atomic spacing of host metal Os and achieve a reversal hydrogen adsorption-distance relationship. The structure–activity relationship between the spacing of active Os atoms and catalytic activity is established. Prepared OsB2 with increasing dOs-Os of 2.96 Å presents the optimal hydrogen evolution reaction activity (8 mV @ 10 mA cm−2) and robust stability in alkaline media.

Published
2023
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