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[期刊论文] 作者：Lina Zhang,Lixia Ling,Senpeng,
来源：能源化学：英文版 年份：2014
The formation mechanism of methane(CH4) during coal evolution has been investigated by density functional theory(DFT) of quantum chemistry. Thermogenic gas, whi...
Insights into the Effect of Pt Atomic Ensemble on HCOOH Oxidation over Pt-Decorated Au Bimetallic Ca
[会议论文] 作者：Tian Duan,Riguang Zhang,Lixia Ling,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
Density functional theory calculations have been employed to probe into a comparative study of HCOOH oxidation on Pt(lll)and three PtAu(lll)surfaces with di...
The effect of anatase TiO2 surface structure on the behavior of ethanol adsorption and its initial d
[会议论文] 作者：Riguang Zhang,Zhixue Liu,Lixia Ling,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 perfect and defective surfaces of anatase TiO2 including(101)and(001)surfaces have been chosen to probe into the effect of anatase TiO2 surface structur...
The adsorption of mercury species and catalytic oxidation of Hg0 on the metal-loaded activated carbo
[会议论文] 作者：Lili Fan,Lixia Ling,Baojun Wang,Riguang Zhang,
来源：第九届国际分子模拟与信息技术应用学术会议(ICMS&I2018) 年份：2018
The adsorption of mercury species(Hg0,HgCl and HgCl2)and catalytic oxidation of Hg0 on the metalloaded activated carbon(AC)with single Fe,Co,Ni,Cu and Zn at...
Unraveling the role of support surface hydroxyls and its effect on the selectivity of C2 species ove
[会议论文] 作者：Riguang Zhang,Tian Duan,Baojun Wang,Lixia Ling,
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 supported Rh-based catalysts exhibit the excellent catalytic performances for syngas conversion to C2 species.In this study,all possible elementary step...
Insight into the adsorption and dissociation of water over different CuO(111)surfacesThe effect of s
[会议论文] 作者：Jin Zhang,Riguang Zhang,Baojun Wang,Lixia Ling,
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
Water adsorption and dissociation on solid surfaces play a key role in a variety of industrial processes,a detailed comprehension of this process and the ef...
The regeneration mechanisms of sulfurized α-Fe2O3 surfaces under O2 atmosphereA density functional t
[会议论文] 作者：Baojun Wang,Jiajia Song,Xiaoqi Niu,Lixia Ling,
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 regeneration mechanisms of sulfurized α-Fe2O3 desulfurization sorbent under O2 atmosphere are systematically studied by density functional theory(DFT)s...
Insight into the Effect of Promoter Mn on Ethanol Formation from Syngas on a Mn-Promoted MnCu(211)Su
[会议论文] 作者：Riguang Zhang,Guiru Wang,Baojun Wang,Lixia Ling,
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
Density functional theory calculations have been employed to investigate the effect of promoter Mn on ethanol formation from syngas on a Mn-promoted MnCu(21...
CH4 dehydrogenation on Cu(111),Cu@Cu(111),Rh@Cu(111)and RhCu(111)surfacesA comparison studies of cat
[会议论文] 作者：Riguang Zhang,Tian Duan,Lixia Ling,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
In the CVD growth of graphene,the reaction barriers of the dehydrogenation for hydrocarbon molecules directly decide the graphene CVD growth temperature.In...
[会议论文] 作者：Danli Liang,Riguang Zhang,Lixia Ling,Baojun Wang,
来源：第十三届全国量子化学会议 年份：2017
Pd catalyst plays a key role in many industrial reactions,and Pd(111)is the most stable surface thermodynamically[1,2]....
[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...
Effects of CO and CO2 on the desulfurization of H2S using a ZnO sorbenta density functional theory s
[会议论文] 作者：Lixia Ling,Zhongbei Zhao,Baojun Wang,Maohong Fan,Riguang Zhang,
来源：第九届国际分子模拟与信息技术应用学术会议(ICMS&I2018) 年份：2018
The density functional theory(DFT)method has been performed to study the effects of CO and CO2 on the desulfurization of H2S over a ZnO sorbent.It shows tha...
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,Lili Fan,Xue Feng,Baojun Wang,Riguang Zhang,
来源：第九届国际分子模拟与信息技术应用学术会议(ICMS&I2018) 年份：2018
A density functional theory(DFT)method was used to study the adsorption of Hg0 on activated carbon supported Pdn(n...
[会议论文] 作者：Lixia Ling,Zhongbei Zhao,Riguang Zhang,Baojun Wang,Maohong Fan,
来源：第九届国际分子模拟与信息技术应用学术会议(ICMS&I2018) 年份：2018
...
The adsorption of mercury species and catalytic oxidation of Hg0 on the metal-loaded activated carbo
[会议论文] 作者：Lili Fan[1],Lixia Ling[1],Baojun Wang[2],Riguang Zhang[2],
来源：第九届国际分子模拟与信息技术应用学术会议(ICMS&I2018) 年份：2018
The adsorption of mercury species(Hg0,HgCl and HgCl2)and catalytic oxidation of Hg0 on the metalloaded activated carbon(AC)with single Fe,Co,Ni,Cu and Zn at...
[会议论文] 作者：Bingying Han,Lixia Ling,Maohong Fan,Ping Liu,Riguang Zhang,Baojun Wang,
来源：第九届国际分子模拟与信息技术应用学术会议(ICMS&I2018) 年份：2018
CO oxidative coupling to dimethyl oxalate (DMO) is the crucial step in coal to ethylene glycol (CTEG) [1].Palladium (Pd) catalysts have been proved to be ef...
[会议论文] 作者：Zhiping Chen,Lixia Ling,Baojun Wang,Huiling Fan,Ju Shangguan,Jie Mi,
来源：第九届国际分子模拟与信息技术应用学术会议(ICMS&I2018) 年份：2018
The contribution of each fragment of metal-organic frameworks(MOFs)to the adsorption of sulfur compounds were investigated using density functional theory(DFT)....
A DFT Study on the Catalytic CO Oxidative Coupling to Dimethyl Oxalate on Al-Doped Core-Shell Pd Clu
[会议论文] 作者：Xue Feng,Lixia Ling,Yueting Cao,Riguang Zhang,Maohong Fan,Baojun Wang,
来源：第九届国际分子模拟与信息技术应用学术会议(ICMS&I2018) 年份：2018
A series of core-shell catalysts aiming at CO oxidative coupling to dimethyl oxalate(DMO)were constructed,and effects of the second metal doping and surface structures on the reaction activity and fav...
[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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