Role of defects on the catalytic property of 2D black arsenic for hydrogen evolution reaction
Role of defects on the catalytic property of 2D black arsenic for hydrogen evolution reaction
复制标题
缺陷对二维黑砷析氢反应催化性能的影响
DOI：
10.7567/1882-0786/ab27dc
复制
发表时间：
2019-07-01
影响因子：
2.3
通讯作者：
Feng, Yexin
中科院分区：
文献类型：
--
作者：
Shen, Shiyu;Gan, Yu;Feng, Yexin
电解水制氢是一种很有前途的制氢方法。尽管黑砷（b-As）具有独特的物理和化学性质，但其作为HER催化剂的研究报道很少，我们的第一性原理计算表明，掺杂对b-As的催化性能有重要影响。在所研究的不同掺杂剂中，O原子最有可能嵌入b-As晶格中。嵌入的OAs原子或团簇可以调节费米能级，将氢的结合强度提高到适当的水平，从而显著提高HER的催化性能。
Water electrolysis via hydrogen evolution reaction (HER) is a promising approach in the production of hydrogen. In spite of its unique physical and chemical properties, there are few reports about black arsenic (b-As) as a catalyst for HER. Our first-principles calculations show that doping could play an important role in affecting the catalytic properties of b-As. Among different dopants studied, the O atom is most likely to be embedded into the b-As lattice. The embedded OAs atoms or clusters could tune the Fermi level, increase the binding strength of hydrogen to an appropriate level and thus significantly improving catalytic performance for HER.