测试科学与仪器2016，Vol.7Issue(1)：99-102,4.DOI:10.3969/j.issn.1674-8042.2016.01.018
石墨烯吸附甲醛分子理论研究
Theoretical study on absorption of formaldehyde in graphene
摘要
Abstract
Density functional theory (DFT)based ab-initio calculations were used to study formaldehyde (CH 2 O)adsorptive be-havior on graphene sheet.The results indicate that formaldehyde molecule is weakly bound to graphene with small adsorption values (approximately -0.064 eV),but the interaction between CH 2 O and graphene sheets can be greatly strengthened by means of doped atoms,which can provide a basis for the development of CH 2 O storage materials.关键词
密度泛函/吸附/甲醛分子/石墨烯Key words
density functional theory/absorption/formaldehyde (CH 2 O)molecule/grapheme分类
通用工业技术引用本文复制引用
向丰华,原梅妮..石墨烯吸附甲醛分子理论研究[J].测试科学与仪器,2016,7(1):99-102,4.基金项目
s:National Natural Science Foundation of China (No.51201155) （No.51201155）
Natural Science Foundation of Shanxi Province (No.2012011019-1,2012011007-1) （No.2012011019-1,2012011007-1）
