【求助】求助论文5篇

dong3626 2009/04/20

[img]https://www.instrument.com.cn/bbs/images/affix.gif[/img][url=http://www.instrument.com.cn/bbs/download.asp?ID=145508]3.A Systematic Study of CO Oxidation on Metals and Metal Oxides: Density Functional Theory Calculations[/url]

蓝莓口香糖 2009/04/20

【序号】：5 【作者】： Mavrikakis M, Gokhale AA 【题名】： Early Fischer-Tropsch steps on Fe(110) and Co(0001) surfaces: Comparative DFT studies 【期刊】： ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 【年、卷、期】：Volume: 229 Pages: U861-U861 Part: Part 1 Meeting Abstract: 067-FUEL Published: MAR 13 2005 Conference Information: 229th National Meeting of the American-Chemical-Society San Diego, CA, MAR 13-17, 2005 Amer Chem Soc 【全文链接】：http://oasys2.confex.com/acs/229nm/techprogram/P850636.HTM 这个可能只是个会议报告，没有全文。 下面是网页内容： Early fischer-tropsch steps on Fe(110) and Co(0001) surfaces: Comparative DFT studies FUEL 67 Manos Mavrikakis, manos@engr.wisc.edu, Department of Chemical & Biological Engineering, University of Wisconsin, Madison, WI 53706-1691 and Amit A. Gokhale, Department of Chemical and Biological Engineering, University of Wisconsin – Madison, Madison, WI 53706. In this study, we perform a periodic, self-consistent, spin-polarized DFT investigation of methane formation from CO and H2 on Fe(110) and Co(0001) surfaces. We examine the binding of various reaction intermediates and determine the energetics of the elementary steps such as CO dissociation, and H addition to C and its partially hydrogenated fragments. Based on these energetics we construct the thermodynamic potential energy surfaces (PESs) for methane formation on Fe(110) and Co(0001), and use these PESs to develop FTS related insights. Computational Methods and Modeling in Fuel Chemistry 1:20 PM-5:20 PM, Monday, 14 March 2005 Hyatt Regency -- Annie A-B, Oral Division of Fuel Chemistry The 229th ACS National Meeting, in San Diego, CA, March 13-17, 2005