分解水
光催化
制氢
材料科学
光催化分解水
可见光谱
光化学
催化作用
氢
化学工程
吸附
异质结
石墨氮化碳
析氧
带隙
电子转移
单层
人工光合作用
半导体
光电流
作者
Rui Xiong,Honglei Yang,Qiong Peng,Baisheng Sa,Cuilian Wen,Bo Wu,Zhimei Sun
标识
DOI:10.1007/s11164-017-3035-z
摘要
One typical two-dimensional transition metal dichalcogenide (TMDC) called the TcSe2 monolayer has been predicted to be a potential photocatalyst for water splitting hydrogen production. In this work, we have systematically studied the dynamical stability, optical properties, energy evolution of adsorption, and decomposition of water molecules as well as the hydrogen production process of TcSe2 monolayer based on density functional theory. The admirable stability of TcSe2 monolayer in aqueous environment is proved by the ab initio molecular dynamics simulations. We have demonstrated the energy evolution of the adsorption and decomposition of water molecules on the 2D TcSe2 surface, as well as the hydrogen production process. It is worth noting that the distinguished effective sunlight energy conversion for the TcSe2 monolayer of 6.17% suggests its potential applications for photocatalysis and optoelectronics.
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