单层MoS2在合金化及应力调控下光催化裂解水产氢的理论研究  

Theoretical study on enhancing the monolayer MoS2 photocatalytic water splitting with alloying and stress

作　　者：徐祥福[1] 陈佳 赖国霞[1] 李天乐[1] 许诗圳 陈星源[1] 朱伟玲[1] XU Xiang-fu;CHEN Jia;LAI Guo-xia;LI Tian-le;XU Shi-zhen;CHEN Xing-yuan;ZHU Wei-ling(Guangdong University of Petrochemical Technology,Maoming 525000,China)

机构地区：[1]广东石油化工学院,广东茂名525000

出　　处：《燃料化学学报》2020年第3期321-327,I0005,共8页Journal of Fuel Chemistry and Technology

基　　金：国家自然科学基金(11547201);广东省自然科学基金(2017A030307008);广东省教育厅(2018KTSCX144)资助。

摘　　要：基于密度泛函的第一性能原理计算方法研究了单层MoS 2分别与MoSe 2、MoTe 2、WS 2进行合金化,以及加入2%应力条件下,对光催化裂解水性能的影响。计算结果表明,单层MoS 2通过与MoSe 2、MoTe 2、MoWS 2进行合金化,并施加压应力两种手段进行调控,可使带隙变大的同时,提高CBM(conduction band minimum)带边位置,从而提高光催化分解水的效率。通过能带和态密度的计算表明,合金元素原子形成的不是孤立能级而是能带,对载流子寿命影响小。Based on the density functional theory,the photocatalytic water splitting reaction has been studied over the monolayer MoS 2 alloying with MoSe 2,MoTe 2 and WS 2 under stress condition.The calculated results show that the monolayer MoS 2 alloyed with MoSe 2,MoTe 2 and MoWS 2 under the compressive stress condition can increase the band gap and improve the position of CBM(conduction band minimum)band edge to enhance the efficiency of photocatalytic water splitting.The calculated energy band and density of states show that the alloy elements form energy band instead of isolated energy level,which has little effect on carrier life.

关 键 词：单层MoS2 应力 光催化裂解水产氢 电子能带结构 

分 类 号：O562[理学—原子与分子物理]