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Zheng Shi Abstract First principles modeling has enjoyed widespread use in many traditional areas of chemistry (e.g., organic, inorganic) for decades and its success has made it an indispensable tool in these areas. Use of first principles modeling in electrochemistry, however, is a recent story. This delay has largely been due to complex interface problems. Nevertheless, with recent advances in computer technology and electronic structure calculation algorithms, quantum chemistry calculation is rapidly becoming a necessary tool in the field of electrochemistry. Several publications and reviews on quantum chemistry methodologies in electrochemistry and surface reaction are available [1–8]. To understand electron transfer at a metal-solution interface, it is essential to have microscopic information about the equilibrium and nonequilibrium structure of the solvent, the specific adsorption of ions, and the state of reactants and products near the charged surface of a metal. However, despite tremendous developments in the modern experimental in situ method, experimentally probing the interface process is still a challenge. Therefore, theoretical modeling can play an important role, as it complements experimental measurements and offers the possibility of providing a detailed description of the interface process at the atomistic and molecular levels 希望牛人把它下载下来，共享！谢谢！ http://www.springerlink.com/content/l637mh51u363680x/ http://http://www.springerlink.com/content/l637mh51u363680x/ [ Last edited by mingdong on 2008-12-26 at 07:45 ] |
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