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[期刊论文] 作者：Lina Zhang,Lixia Ling,Senpeng Zhao,Riguang Zhang,Baojun Wang,
来源：第八届国际分子模拟与信息技术应用学术会议 年份：2016
The formation mechanism of methane(CH4)during coal evolution has been investigated by density functional theory(DFT)of quantum chemistry.Thermogenic gas,which is generated during the thermal evolution...
DFT study on the effects of defect and metaldoping on the decomposition of H2S on the α-Fe2O3(0001)s
[会议论文] 作者：Lixia Ling,Jiajia Song,Senpeng Zhao,Riguang Zhang,Baojun Wang,
来源：第八届国际分子模拟与信息技术应用学术会议 年份：2016
The adsorption and decomposition mechanisms of H2S on different a-Fe2O3(0001)surfaces,including Fevacancy,O-vacancy,sulfurized and Cu-,Zn-and Co-doped surfa...
[会议论文] 作者：Lixia Ling,Senpeng Zhao,Peide Han,Baojun Wang,Riguang Zhang,Maohong Fan,
来源：第八届国际分子模拟与信息技术应用学术会议 年份：2016
The density functional theory with the generalized gradient approximation has been used to determine the binding mechanism of Cl2,HCl and Hg species on the ZnO(10-10)surface,and the Hg0 oxidation mech...
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