Adsorption and dissociation mechanism of SO2 and H2S on Pt decorated graphene: a DFT-D3 study

被引：39
作者：
Chen, Dachang [1 ]
Zhang, Xiaoxing [1 ,2 ]
Tang, Ju [1 ]
Fang, Jiani [1 ]
Li, Yi [1 ]
Liu, Huijun [3 ,4 ]
机构：
[1] Wuhan Univ, Sch Elect Engn, Wuhan 430072, Hubei, Peoples R China
[2] Chongqing Univ, State Key Lab Power Transmiss Equipment & Syst Se, Chongqing 400044, Peoples R China
[3] Wuhan Univ, Minist Educ, Key Lab Artificial Micro & Nanostruct, Wuhan 430072, Hubei, Peoples R China
[4] Wuhan Univ, Sch Phys & Technol, Wuhan 430072, Hubei, Peoples R China
来源：
APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING | 2018年 / 124卷 / 06期
关键词：
SURFACE; 1ST-PRINCIPLES; NANOPARTICLES; SENSITIVITY; OXIDATION; METHANOL; POINTS; SENSOR; AU; PD;
D O I：
10.1007/s00339-018-1827-7
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
This study explores the diffusion behavior of one Pt atom on graphene as well as the interaction mechanism between two types of gas molecule (SO2 and H2S) and Pt-graphene based on density functional theory (DFT) considering a dispersion correction about van der Walls force. Results suggest that one Pt atom shows high mobility with low activation energy and Pt doped graphene exhibits relatively stronger interaction with H2S than SO2 according to adsorption energy. SO2 accepts electrons from Pt-graphene while H2S losses electrons. Both two molecules introduce obvious hybridization with Pt-graphene in density of states. The charge density difference and Electron Localization Function (ELF) configurations indicate evident changes in the distribution of electrons about Pt-graphene and gas molecule before and after gas adsorption. H2S is easy to dissociate on Pt-graphene due to the much lower energy barrier compared to SO2. The work provides quantum chemistry methods to investigate the chemical interaction between Pt decorated graphene and two typical gases to shed light on practical application of Pt-graphene in adsorbing and detecting these two kinds of gases or other types of gases.
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页数：10
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