2. 您的位置
3. 首页
4. 会议论文
5. Density function theory study of CO hydrogenation on Fe-Rh catalyst

Density function theory study of CO hydrogenation on Fe-Rh catalyst

来源 :The 15th ICQC International Congress of Quantum Chemistry(第1 | 被引量 : 0次 | 上传用户：leiguo152

【摘 要】

：

High selectively synthesis from syngas to ethanol is the important way to further improve the economic benefits in the underground coal gasification,ethanol as alternative to petroleum-derived fuels c

【作 者】

：

Guojun Kang Chao Song 

【机 构】

：

Low Carbon Energy Institute,China University of Mining and Technology,P.R.China

【出 处】

：

The 15th ICQC International Congress of Quantum Chemistry(第1

【发表日期】

：

2015年5期

下载到本地 , 更方便阅读

下载此文 赞助VIP

声明 : 本文档内容版权归属内容提供方 , 如果您对本文有版权争议 , 可与客服联系进行内容授权或下架

论文部分内容阅读

High selectively synthesis from syngas to ethanol is the important way to further improve the economic benefits in the underground coal gasification,ethanol as alternative to petroleum-derived fuels can help to solve the problem of our countrys increasingly serious environmental pollution and energy shortage.

其他文献

Adsorption structures and energies of Ptn clusters on the Fe5C2(100)and(111)surfaces

Under the reaction condition of Fe-based Fischer-Tropsch synthesis(FTS),χ-Fe5C2 is one of the most important active iron carbide phases detected experimentally [1-3].

会议

Effect factors in early stage of graphene growth during the CH4 dissociation on Ni-Cu(111)surface:A

In experiment [1],the bilayer graphene dominates over 89％ of the whole substrate on Ni1Cu9 surface.It is hard to observe the growth process of uniform bilayer graphene.

会议

Does a Ni/Cu or Cu/Ni alloy have different catalytic performance toward water-gas shift? A DFT inves

Water-gas shift(WGS),a key step in the conversion of fossil fuel to hydrogen,is of particular importance because of its potential use in supplying hydrogen for low temperature fuel cells.

会议

Reduction of NO by CO on the Co3O4(110)-B surface:A First- principles Study

Transition metal oxide is one of important heterogeneous catalysts for NO reduction.In this work,we studied the NO reduction by CO on the predominantly expose Co3O4(110)-B surface by density functiona

会议

Coverage dependent water dissociative adsorption on the clean and O-pre-covered Fe(110),Fe(100)and F

On the basis of density functional theory method(GGA-PBE)and ab initio atomistic thermodynamics water dissociative adsorption on the clean and O-pre-covered Fe(110),Fe(100)and Fe(111)surfaces at diffe

会议

Stability study of nitric acid and ammonia clusters in atmospheric aerosols

The structures of nitric acid with ammonia(NH3)n(HNO3)m(1 ≤ n,m ≤ 4） in atmospheric aerosols are investigated using density functional theory(DFT) calculations to sample and search stable configuratio

会议

Theoretical studies on the combustion reactions of propylene

In hydrocarbon combustion reactions,small unsaturated hydrocarbons including propylene are crucial intermediates,which mainly react with oxygen atoms.

会议

Enantioselective alkylation by binaphthyl chiral phase-transfer catalysts:A DFT-based conformational

Asymmetric organocatalysis is one of the most useful methods for a wide variey of enantioselective transformations.

会议

Theoretical study for the mechanism of ruthenium-catalyzed methanol-water mixture dehydrogenation to

Hydrogen is a potential alternative energy source to fossil fuels because of its fuel efficient,environment friendly and renewable characters.

会议

Hydrogen bonding effect on the excited-state proton transfer of 7-azaindole with water,mixed water-a

Excited-state multiple proton transfer(ESMPT) reactions in 7-azaindole(7AI) with water,mixed water-ammonia,and ammonia molecules were investigated by quantum dynamics simulations on the first-excited

会议