文献类型：期刊文献

英文题名：Study of formaldehyde adsorption on silicene with point defects by DFT method

作者：Wang, Xiao[1];Liu, Huazhong[2];Tu, Shan-Tung[3]

机构：[1]E China Univ Sci & Technol, Sch Sci, Shanghai 200237, Peoples R China;[2]PLA Mil Econ Acad, Dept Equipment Econ Management, Wuhan 430035, Peoples R China;[3]E China Univ Sci & Technol, Minist Educ, Key Lab Pressure Syst & Safety, Shanghai 200237, Peoples R China

年份：2015

卷号：5

期号：80

起止页码：65255

外文期刊名：RSC ADVANCES

收录：;EI(收录号：20153201126186);WOS:【SCI-EXPANDED(收录号:WOS:000359136500054)】；

基金：The authors gratefully acknowledge financial support from NSFC (No. 21303054), China Postdoctoral Science Foundation (2013M540332) and the Fundamental Research Funds for the Central Universities under projects No. 222201414040 and 222201314049. All the computation simulation was undertaken with the resources provided from the High Performance Computing Center of East China University of Science and Technology.

语种：英文

外文关键词：Density functional theory - Formaldehyde - Point defects - Molecules - Adsorption

摘要：To explore the chemical activity and sorption capacity of silicene with point defects for formaldehyde (HCHO), interactions between HCHO and silicene were investigated using density functional theory (DFT) calculations. As compared to the weak adsorption on perfect silicene, HCHO molecules tend to be chemisorbed onto the Si-Si bonds of defective silicene with appreciable adsorption energy. The electronic conductance changes markedly with the adsorption of HCHO molecules on silicene containing Stone-Wales (SW) defects, whereas silicene with double vacancies still exhibits indirect semiconductor characteristics after HCHO adsorption. Moreover, the adsorption energy of HCHO on silicene with SW defects (SW-Si) undergoes a continuous increase under a tensile strain up to 10%, suggesting that the chemical reactivity of an SW-Si sheet increases by applying an external strain.