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×÷ÕߣºB.Hammer£¬J.K. Norskov£¨¹ú¼ÊÖøÃûÀíÂÛ»¯Ñ§¼Ò£© The application of density functional theory to calculate adsorption properties, reaction pathways, and activation energies for surface chemical reactions is reviewed. Particular emphasis is placed on developing concepts that can be used to understand and predict variations in reactivity from one transition metal to the next or the effects of alloying, surface structure, and adsorbate¨Cadsorbate interactions on the reactivity. Most examples discussed are concerned with the catalytic properties of transition metal surfaces, but it is shown that the calculational approach and the concepts developed to understand trends in reactivity for metals can also be used for sulfide and oxide catalysts. ºÜºÃµÄÒ»±¾Ê飬Ö÷Òª½²ÊöÁËʹÓÃDFTÀ´Ñо¿±íÃæ»¯Ñ§·´Ó¦µÄÎü¸½ÌØÐÔ£¬·´Ó¦Â·¾¶ºÍ»î»¯ÄÜ£¬²¢ÇÒ¸ø³öÁ˼ÆË㻯ѧÖÐËùÓõ½µÄһЩ³£ÓÃÊõÓïµÄ»ù±¾¸ÅÄî¡£ºÜÖµµÃÏÂÔØ¡£ »ØÌûÆÀ·ÖÊÇÒ»ÖÖÃÀµÂ£¬Ð»Ð»¸øÎÒÆÀ·ÖµÄ¸÷λ¡£ ˵Ã÷£ºÈç¹ûÎĵµ´ò²»¿ª£¬½¨Òé´ó¼ÒÏÂÔØ×îÐÂpdfä¯ÀÀÆ÷¡£ http://www.namipan.com/d/9cbef9b ... 5f452c1e6d552895500 http://www.namipan.com/d/9cbef9bcd7f64751a8f332ebb1a9b5f452c1e6d552895500 [ Last edited by mingdong on 2009-12-9 at 08:16 ] |
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