单层
吸附
分子
基质(水族馆)
兴奋剂
拉伤
材料科学
接受者
化学物理
化学
物理化学
纳米技术
光电子学
有机化学
凝聚态物理
地质学
内科学
物理
海洋学
医学
作者
Long Lin,Donglin Pang,Pengfei Shi,Longbin Yan,Mengsi Lou,Ruixin Chen,Yujin Chen,Yanfang Wang,Zhanying Zhang
标识
DOI:10.1016/j.ijhydene.2022.02.178
摘要
By the first-principles calculations, the sensitivity of CO, H2O and NO adsorption on Au doped SnSe2 monolayer surface is investigated. The results show that CO and H2O molecules are physically adsorbed on Au doped SnSe2 monolayer and act as donors to transfer 0.012 e and 0.044 e to the substrate, respectively. However, the NO molecule is chemically adsorbed on substrate and acts as an acceptor to obtain 0.116 e from the substrate. In addition, our results also show that the biaxial strain can effectively improve the adsorption energy and charge transfer of gas molecules adsorbed on the substrate surface. Also, the recovery time of desorbed gas molecules on the substrate surface is calculated, and the results indicate that the Au doped SnSe2 is a perfect sensing material for detection and recovery of CO and NO under −8% strain.
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