Density functional theory research on the adsorption properties of Ti-doped graphene for acetone and other gases

doi:10.1016/j.mssp.2021.106252

	Density functional theory research on the adsorption properties of Ti-doped graphene for acetone and other gases
	Jiang, Lili 1,3; Chen, Zhaoyu 2; Cui, Qi 2; Xu, Su 2; Hou, Xingang 2; Tang, Fuling 2
刊名	Materials Science in Semiconductor Processing
	2022-02-01
卷号	138
关键词	Carbon dioxide Charge transfer Density functional theory Density of gases Gas adsorption Gases Graphene Adsorbing materials Adsorption energies Adsorption properties Charge-density analysis Density-functional-theory First principle calculations Industrial production Partial density of state Ti doped Ti-doped graphene
ISSN号	13698001
DOI	10.1016/j.mssp.2021.106252
英文摘要	Acetone is one of the most commonly used solvents in industrial production. It must be monitored because it easily pollutes the environment due to its strong volatility. Graphene is considered to be excellent gas-adsorbing material. This work used the first principle calculation to study the adsorption property of acetone, CO2, CO, and N2 on Ti-doped graphene (TG). The adsorption properties of TG for the four gases were compared through adsorption energy (Eads), the partial density of states, Bader charge, and charge density analyses. Results showed that the strengths of gas adsorption on TG under the same conditions followed the order of C3H6O > N2>CO > CO2, indicating that TG has a certain selectivity for acetone. In acetone adsorption, the maximum \|Eads\| can reach 0.755 eV, the charge transfer between TG and acetone was 0.248 e, and the orbital hybridization of Ti and O atoms in acetone indicated the presence of a chemical bond between the atoms. Therefore, Ti-doped graphene has good adsorption and selectivity to acetone gas, which can provide new ideas for the development and application of gas sensors. © 2021
WOS研究方向	Engineering ; Materials Science ; Physics
语种	英语
出版者	Elsevier Ltd
WOS记录号	WOS:000710665200004
内容类型	期刊论文
源URL	[http://ir.lut.edu.cn/handle/2XXMBERH/150801]
专题	材料科学与工程学院
作者单位	1.State Key Laboratory of Advanced Processing and Recycling of Non-ferrous Metals, Lanzhou University of Technology, Lanzhou; Gansu; 730050, China; 2.School of Material Science and Engineering, Lanzhou University of Technology, Lanzhou; Gansu; 730050, China 3.Wenzhou Engineering Institute of Pump&Valve, Lanzhou University of Technology. Wenzhou, Zhejiang; 325000, China;
推荐引用方式 GB/T 7714	Jiang, Lili,Chen, Zhaoyu,Cui, Qi,et al. Density functional theory research on the adsorption properties of Ti-doped graphene for acetone and other gases[J]. Materials Science in Semiconductor Processing,2022,138.
APA	Jiang, Lili,Chen, Zhaoyu,Cui, Qi,Xu, Su,Hou, Xingang,&Tang, Fuling.(2022).Density functional theory research on the adsorption properties of Ti-doped graphene for acetone and other gases.Materials Science in Semiconductor Processing,138.
MLA	Jiang, Lili,et al."Density functional theory research on the adsorption properties of Ti-doped graphene for acetone and other gases".Materials Science in Semiconductor Processing 138(2022).