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Active Sites in Single-Layer BiOX (X = Cl, Br, and I) Catalysts for the Hydrogen Evolution Reaction
Inorganic Chemistry ( IF 4.3 ) Pub Date : 2019-09-26 , DOI: 10.1021/acs.inorgchem.9b02053 Hai-xi Pan 1 , Li-ping Feng 1 , Wei Zeng 1 , Quan-chao Zhang 1 , Xiao-dong Zhang 1 , Zheng-tang Liu 1
Inorganic Chemistry ( IF 4.3 ) Pub Date : 2019-09-26 , DOI: 10.1021/acs.inorgchem.9b02053 Hai-xi Pan 1 , Li-ping Feng 1 , Wei Zeng 1 , Quan-chao Zhang 1 , Xiao-dong Zhang 1 , Zheng-tang Liu 1
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Although few-layer bismuth oxyhalides (BiOX, X = Cl, Br, and I) have been shown to be appropriate for photocatalytic hydrogen production, the hydrogen evolution reaction (HER) activity of BiOX is unrevealed. Herein, the origins of catalytic activity on single-layer BiOX are investigated by using the density functional theory. The grand potential calculations show that the Bi- and BiO-terminations of single-layer BiOX are stable in O-poor and O-rich environments, respectively. The Bi- and BiO-terminations of single-layer BiOX are found to have obviously active sites for HER, whereas the (001) basal planes are inert. The Gibbs free energies for the adsorption of hydrogen atoms on the Bi- and BiO-terminations are close to the optimal value of 0 eV, indicating that single-layer BiOX possess favorable HER performances. The enhanced HER activities on the Bi- and BiO-terminations are attributed to the localized edge states around the Fermi level, which are caused by the Bi 6p-orbital density of the fringe bismuth atoms and O 2p-orbital density of the fringe oxygen atoms, respectively. The results of this work suggest that single-layer BiOX are a family of promising catalysts for water splitting.
中文翻译：
单层BiOX（X = Cl，Br和I）催化剂中用于氢释放反应的活性位点
尽管已经显示了几层卤氧化铋（BiOX，X = Cl，Br和I）适用于光催化制氢，但BiOX的氢析出反应（HER）活性却没有得到揭示。在此，使用密度泛函理论研究了对单层BiOX的催化活性的起源。巨大的电势计算表明，单层BiOX的Bi和BiO端接分别在贫O和富O的环境中稳定。发现单层BiOX的Bi-和BiO末端具有明显的HER活性位点，而（001）基面是惰性的。Bi和BiO末端上吸附氢原子的吉布斯自由能接近最佳值0 eV，表明单层BiOX具有良好的HER性能。p条纹的Bi原子数-orbital密度和O 2 p -orbital条纹氧原子分别密度。这项工作的结果表明，单层BiOX是一类很有前景的水分解催化剂。
更新日期：2019-09-26
中文翻译：
单层BiOX（X = Cl，Br和I）催化剂中用于氢释放反应的活性位点
尽管已经显示了几层卤氧化铋（BiOX，X = Cl，Br和I）适用于光催化制氢，但BiOX的氢析出反应（HER）活性却没有得到揭示。在此，使用密度泛函理论研究了对单层BiOX的催化活性的起源。巨大的电势计算表明，单层BiOX的Bi和BiO端接分别在贫O和富O的环境中稳定。发现单层BiOX的Bi-和BiO末端具有明显的HER活性位点，而（001）基面是惰性的。Bi和BiO末端上吸附氢原子的吉布斯自由能接近最佳值0 eV，表明单层BiOX具有良好的HER性能。p条纹的Bi原子数-orbital密度和O 2 p -orbital条纹氧原子分别密度。这项工作的结果表明，单层BiOX是一类很有前景的水分解催化剂。
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