化学
异质结
分解水
掺杂剂
析氧
光催化
选择性
催化作用
兴奋剂
光化学
Atom(片上系统)
化学物理
纳米技术
物理化学
光电子学
电化学
材料科学
生物化学
电极
计算机科学
嵌入式系统
作者
Xuefeng Chen,Wenna Han,Qian Yue,Qingmin Zhang,Yong Liang,Chengxiao Peng,Huabing Yin
标识
DOI:10.1021/acs.inorgchem.3c02850
摘要
The catalytic field aims to decrease reaction barriers, accelerate reaction processes, and enhance the selectivity toward a target product. This study uses first-principles calculations to design a modified direct Z-scheme SnS2/β-As heterostructure as a potential photocatalyst for overall water splitting. Our previous investigations have demonstrated that the SnS2/β-As heterostructure can realize a hydrogen evolution reaction (HER) under light, while the oxygen evolution reaction (OER) follows a pathway involving the intermediate HOOH*. Interestingly, by substituting an S atom of SnS2 with a Se or Te atom, the rate-determining step of the OER is significantly reduced from 3.76 eV to 2.56 or 2.22 eV. Moreover, the OER can occur directly without the transition via HOOH*. Isoelectronic doping effectively trades off the adsorption strength of OER intermediates and promotes the OER process. This work highlights the dual benefits of isoelectronic doping, namely lowering the reaction barrier of the rate-determining step and promoting the selectivity of end products. These findings provide insights into the rational design of high-efficiency photocatalysts for water splitting.
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