CU(100)

作品数：54被引量：79H指数：5
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相关作者：李奕章永凡李俊篯谭明秋陶向明更多>>
相关机构：浙江大学福州大学中国科学院北京大学更多>>
相关期刊：《Chinese Journal of Catalysis》《中国科学技术大学学报》《Communications in Theoretical Physics》《济宁学院学报》更多>>
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Theoretical Investigations of the Activation of CO2 on the Transition Metal-doped Cu(100) and Cu(111) Surfaces被引量：2
《Chinese Journal of Structural Chemistry》2016年第5期669-678,共10页邱美 刘禹 吴娟 李奕 黄昕 陈文凯 章永凡 
supported by the National Natural Science Foundation of China(21373048,21203027,and 21371034)
Periodic density functional theory calculations have been performed to investigate the chemisorption behavior of COz molecule on a series of surface alloys that are built by dispersing individual middle-late transitio...
关键词：carbon dioxide  chemisorption  transition metal surfaces  DFT 
Density Functional Theory Study on the Adsorption of HCNH and CNH_2 on Cu(100) Surface
《Chinese Journal of Structural Chemistry》2008年第10期1205-1213,共9页李奕 胡建明 章永凡 李俊篯 
the National Natural Science Foundation of China(20673019,20773024);the Science Foundation of Fujian Province (2006J0256, Z0513005);the Funding of Fuzhou University(XRC-0732, 2008-XQ-07)
The HCNH and CNH2 adsorption on different coordination sites of Cu（100） was theoretically studied considering the cluster approach. The present calculations show that the bridge site is the most favorite for CNH2 pe...
关键词：density functional theory ADSORPTION CNH2 HCNH Cu（100） surface 
Adsorption and Reaction of CN +O→OCN on Cu(100) Surface: A Density Functional Theory Study
《Chinese Journal of Structural Chemistry》2005年第8期865-874,共10页LI Yi HU Jian-Ming ZHANG Yong-Fan LI Jun-Qiana 
This research was supported by the National Natural Science Foundation of China (20273013, 20303002), the Educational Foundation of Fujian Province (2002F010), and the Foundation of State Key Laboratory of Structural Chemistry (020051) and Fuzhou University (2004XY04)
The adsorption and reaction of O ＋ CN → OCN on Cu（100） are studied by using density functional theory and cluster model. Cu14 cluster model is used to simulate the surface. The calculated results show that the OCN...
关键词：density functional theory adsorption and reaction cyanate cyanide Cu（100） surface 
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