Adsorption of cyclohexene and its dehydrogenation intermediates on nAu/Pt(100)(n=0,1,2) surfaces:A D

来源 :天然气化学(英文版) | 被引量 : 0次 | 上传用户:fdc1027267648
下载到本地 , 更方便阅读
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
Adsorption of cyclohexene and its dehydrogenation intermediates on the nAu/Pt(100)(n=0,1,2 means clean Pt,one monolayer and two layers of Au covered Pt surfaces,respectively.)has been investigated by self-consistent(GGA-PW91)density functional theory combined with periodic slab model.It is found that on the clean platinum,there are two kinds of favorable adsorption sites,i.e.,hollow sites and bridge sites,and the adsorption energy at the hollow site is larger than that at the bridge site.However,on the Au/Pt and 2Au/Pt surfaces,there are three kinds of adsorption sites,and the adsorption energies are alike at both the bridge site and the top site.The magnitude order of the adsorption energies is as follows:clean Pt>Au/Pt>2Au/Pt.The configurations of cyclohexene molecule have been distorted a little during the geometry optimizations.The lengths of C-M(M=Pt or Au,on the top layer of the slab)bonds are closely related to the corresponding adsorption energies.
其他文献
为防治卧龙煤矿首采区的底板突水,根据首采区煤层底板地质特征,分析了底板岩浆岩岩性及其组合特征,考查了太原组灰岩水的富水性和水压情况,并采用了应变软化本构关系,建立地
Multiword Expressions (MWEs) appear frequently and ungrammatically in natural languages. Identifying MWEs in free texts is a very challenging problem. This pape
[目的]了解比较福建与台湾初中一年级学生健康行为的现状和差异,为今后对初中学生开展健康教育提供指导.[方法]2006至2007年在闽台共用由台湾健康教育学会设计的促进身体安适
A three-dimensional numerical investigation of cross-flow past four circular cylinders in a diamond arrangement at Reynolds number of 200 is carried out. With t
针对现有石门揭煤预抽瓦斯煤层增透措施可能诱发煤与瓦斯突出的危险隐患,提出了利用静态爆破技术结合合适的钻孔布置来压裂煤体,增加煤体瓦斯运移通道,提高煤层透气性的技术
We studied underground pressure and its mechanism during back-gully mining in a shallow coal seam under a bedrock gully slope, by means of physical simulation,
本文以环境法中公众参与制度的基本理论为基础,论述了国环境法中公众参与机制存在的问题,并对该机制的完善与发展提出了建议.公众参与机制是环境法的基本的调整机制之一,在环
Plant uptake factor (PUF), single-variable regression of natural log-transformed concentrations in rice grain/vegetables versus natural log-transformed concentr
近几十年来,气候问题引起了越来越多的人关注.而全球变暖带来的恶果已日益影响着人类的生存和未来.因此为应对这一全球性的问题,各国应携起手来,通过合作的方式来处理问题.美
露天矿边帮巷道的变形破坏与边坡稳定性、巷道的空间位置和围岩性质等因素直接相关.针对鞍钢集团大孤山露天铁矿边帮巷道衬砌开裂的现象,利用地质雷达对裂缝开裂处的巷道围岩