摘要
我们基于第一性原理计算方法,构建了MoSe_(2)/ReS_(2) vdW异质结计算模型,并对异质结构的稳定性、电子和光学特性进行了研究,并探讨了其在光催化水分解中的应用。MoSe_(2)/ReS_(2) vdW异质结具有1.321 eV的间接带隙,且是一种II型异质结构。光吸收谱显示异质结构具有可见光到紫外光区域的广泛的光学吸收范围。带边位置显示导带底和价带顶都跨越了水的氧化还原电位,这意味着它们能够进行水的氧化和还原反应。综上所述,MoSe_(2)/ReS_(2) vdW异质结在可见光范围下可能具有提高光催化效率的潜力。
A computational model of MoSe_(2)/ReS_(2) vdW heterojunction based on first-principles calculation methods was constructed,and the stability,electronic and optical properties of heterostructures were investigated,and its application in photocatalytic water decomposition was explored.MoSe_(2)/ReS_(2) vdW heterojunction had an indirect band gap of 1.321 eV and was a type II heterostructure.The band side position showed that both the conduction band bottom and the valence band top span the redox potential of the water,meant that they were capable of performing water oxidation and reduction reactions.In conclusion,MoSe_(2)/ReS_(2) vdW heterojunction may have the potential to improve the photocatalytic efficiency in the visible light range.
作者
赵红生
王佳斌
李双进
邵凯凯
ZHAO Hong-sheng;WANG Jia-bin;LI Shuang-jin;SHAO Kai-kai(Department of Automotive Engineering,Hebei Vocational University of Technology and Engineering,Hebei Xingtai 054000;Hebei Province Special Vehicle Modification Technology Innovation Center,Hebei Xingtai 054000;School of Mechanical and Equipment Engineering,Hebei University of Engineering,Hebei Handan 056000;School of Mechanical Engineering,Hebei University of Science and Technology,Hebei Shijiazhuang 050000,China)
出处
《广州化工》
CAS
2023年第7期65-68,共4页
GuangZhou Chemical Industry
基金
邢台市重点研发计划自筹项目(2020ZC022)。
关键词
第一性原理计算
光催化剂
异质结
光催化效率
first-principles calculations
photocatalysts
heterojunction
photocatalytic efficiency
