Markedly different adsorption behaviors of gas molecules on defective monolayer MoS2: a first-principles study
文献类型：期刊论文
| 作者 | Li, Hongxing1,2; Huang, Min1; Cao, Gengyu1 |
| 刊名 | PHYSICAL CHEMISTRY CHEMICAL PHYSICS
 |
| 出版日期 | 2016-06-14 |
| 卷号 | 18期号:22页码:15110-15117 |
| 英文摘要 | Sulfur vacancy (SV) is one of the most typical defects in two-dimensional monolayer MoS2, leading to reactive sites. We presented a systematic study of the adsorption behaviors of gas molecules, CO2, N-2, H2O, CO, NH3, NO, O-2, H-2 and NO2, on monolayer MoS2 with single SV by first-principles calculations. It was found that CO2, N-2 and H2O molecules physisorbed at the proximity of single SV. Our adsorption energy calculations and charge transfer analysis showed that the interactions between CO2, N-2 and H2O molecules and defective MoS2 are stronger than the cases of CO2, N-2 and H2O molecules adsorbed on pristine MoS2, respectively. The defective Mo(S)2 based gas sensors may be more sensitive to CO2, N-2 and H2O molecules than pristine MoS2 based ones. CO, NO, O-2 and NH3 molecules were found to chemisorb at the S vacancy site and thus modify the electronic properties of defective monolayer MoS2. Magnetism was induced upon adsorption of NO molecules and the defective states induced by S vacancy can be completely removed upon adsorption of O-2 molecules, which may provide some helpful information for designing new MoS2 based nanoelectronic devices in future. The H-2 and NO2 molecules were found to dissociate at S vacancy. The dissociation of NO2 molecules resulted in O atoms located at the S vacancy site and NO molecules physisorbed on O-doped MoS2. The calculated results showed that NO2 molecules can help heal the S vacancy of the MoS2 monolayer. |
| WOS标题词 | Science & Technology ; Physical Sciences |
| 类目[WOS] | Chemistry, Physical ; Physics, Atomic, Molecular & Chemical |
| 研究领域[WOS] | Chemistry ; Physics |
| 关键词[WOS] | SINGLE-LAYER MOS2 ; 2-DIMENSIONAL SEMICONDUCTORS ; MOLYBDENUM-DISULFIDE ; AB-INITIO ; PHOTOLUMINESCENCE ; VACANCIES ; DENSITY ; POINTS ; NO2 |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000378273500041 |
| 源URL | [http://ir.wipm.ac.cn/handle/112942/9411]  |
| 专题 | 武汉物理与数学研究所_原子分子光物理研究部 |
| 作者单位 | 1.Chinese Acad Sci, Wuhan Inst Phys & Math, State Key Lab Magnet Resonance & Atom & Mol Phys, Wuhan 430071, Peoples R China 2.Univ Chinese Acad Sci, Beijing 10004, Peoples R China |
| 推荐引用方式 GB/T 7714 | Li, Hongxing,Huang, Min,Cao, Gengyu. Markedly different adsorption behaviors of gas molecules on defective monolayer MoS2: a first-principles study[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2016,18(22):15110-15117. |
| APA | Li, Hongxing,Huang, Min,&Cao, Gengyu.(2016).Markedly different adsorption behaviors of gas molecules on defective monolayer MoS2: a first-principles study.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,18(22),15110-15117. |
| MLA | Li, Hongxing,et al."Markedly different adsorption behaviors of gas molecules on defective monolayer MoS2: a first-principles study".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.22(2016):15110-15117. |
入库方式： OAI收割
来源：武汉物理与数学研究所
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