Surface functionalization of two-dimensional boridene family: Enhanced stability, tunable electronic property, and high catalytic activity

Hongbo Wu,Zhen Gao,Fengxian Ma,Zhixue Tian,Ying Liu,Yalong Jiao,Aijun Du

Applied Surface Science（2022）

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摘要

•Surface functionalization improves the stability of boridene sheets.•Nine boridene sheets were predicted with satisfactory thermal and dynamical stabilities.•OH and F terminated Nb4/3B2 and Ta4/3B2 sheets display Dirac fermions below the Fermi level.•A mixture of O and OH terminations can activate the HER activity of all boridene sheets.

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关键词

2D boridene,Surface functionalization,First-principles calculations,Structural stability,Electronic structure,HER activity

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