期刊
SURFACES AND INTERFACES
卷 24, 期 -, 页码 -出版社
ELSEVIER
DOI: 10.1016/j.surfin.2021.101054
关键词
Molecular adsorption; Dissociative adsorption; 2D materials; First principles
类别
资金
- National Research Foundation of Korea (NRF) - Korea government (MSIT) [NRF2019R1F1A1058615]
- 2020 Hongik University Research Fund
- National Supercomputing Center [KSC2019CRE0143]
This study shows that dissociative adsorption is more feasible on germanene and silicene compared to graphene; the dissociative adsorption energy on silicene is significantly lower than that on germanene and graphene; almost all dissociative adsorptions on the silicene surface are exothermic.
Silicene and germanene, the Si and Ge analogs of graphene, have recently extended the list of existing twodimensional atomic crystals. They have attracted great interest in various fields, ranging from electronics to energy, owing to their unique properties. In this work, we employed density functional theory to examine the dissociative adsorption of NH3, PH3, H2O, and H2S on graphene, silicene, and germanene two-dimensional materials. We found that the molecular adsorption energy is similar for all the molecules. However, the dissociative adsorption energy on silicene was significantly lower than that of germanene and graphene. Almost all the dissociative adsorptions on the silicene surface were exothermic, whereas those on the graphene and germanene surfaces were endothermic. The most stable dissociative adsorption was found at the para position. Overall, this study reveals that dissociative adsorption is more feasible on germanene and silicene compared to that on graphene.
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