Density functional theory calculations on the adsorption of formaldehyde and other harmful gases on pure, Ti-doped, or N-doped graphene sheets
Density functional theory calculations on the adsorption of formaldehyde and other harmful gases on pure, Ti-doped, or N-doped graphene sheets
复制标题
DOI：
10.1016/j.apsusc.2013.06.145
复制
发表时间：
2013-10
影响因子：
6.7
通讯作者：
Hongping Zhang;X. Luo;Xiaoyan Lin;Xiong Lu;Y. Leng;Hong-tao Song
中科院分区：
文献类型：
--
作者：
Hongping Zhang;X. Luo;Xiaoyan Lin;Xiong Lu;Y. Leng;Hong-tao Song
了解CO、NO、SO2和HCHO与石墨烯的相互作用机理对于开发基于石墨烯的气体检测和去除传感器具有重要意义。本文通过密度泛函理论计算，研究了掺钛或掺氮原子对这些气体与石墨烯相互作用的影响。吸附能、电子密度差和态密度的分析表明，掺杂的钛原子可以显著改善气体分子与石墨烯的相互作用。掺钛石墨烯薄膜表现出选择性的气体吸收。气体分子与掺钛石墨烯的相互作用顺序为：SO2>；NO；CHHO；CO。相比之下，N掺杂的石墨烯薄膜并没有表现出明显的气体选择性吸收。这些结果表明，掺钛石墨烯由于具有较高的选择性，在检测和去除气体分子方面比掺氮石墨烯更有效。
Understanding the interaction mechanisms of CO, NO, SO2, and HCHO with graphene are important in developing graphene-based sensors for gas detection and removal. In this study, the effects of doped Ti or N atom on the interaction of these gases with graphene were investigated by density functional theory calculations. Analyses of adsorption energy, electron density difference, and density of states indicated that the doped Ti atom could greatly improve the interaction of gas molecules with graphene. The Ti-doped graphene sheet demonstrated selective gas absorption. The order of interaction between the gas molecules and the Ti-doped graphene sheet was as follows: SO2> NO > HCHO > CO. By contrast, the N-doped graphene sheet did not exhibit apparent selective gas absorption. These results imply that the Ti-doped graphene sheet is more effective than the N-doped graphene sheet in detecting and removing gas molecules because of its high selectivity.