电化学是一门古老的科学,有着悠久、光辉的历史.近年来,能源、环境等问题在世界范围内被大众广泛认识且越来越受到各国政府的重视,很多重要的能源体系和过程,如能量转化和存储、太阳能利用等,都是属于电化学所研究的范畴.因此,电化学这门学科在近年来迸发出新的活力.相对于电化学悠长的历史,理论计算电化学,特别是基于第一性原理计算电化学,却是在近一、二十年才逐渐发展起来.随着超级计算机计算能力的指数增长和以密度泛函理论为主的第一性原理方法的相 Electrochemistry is an ancient science and has a long and glorious history.In recent years, energy and environment issues are widely recognized worldwide by the general public and are increasingly valued by governments of many countries. Many important energy systems and processes, Such as energy conversion and storage, solar energy utilization, etc., belong to the field of electrochemical research.Therefore, electrochemical discipline burst out in recent years, a new vitality.Compared with the electrochemical long history, the theory of electrochemical calculation, in particular Is based on the first principle calculation of electrochemical, but it gradually developed in nearly a decade or two.With the exponential growth of supercomputer computing power and density functional theory-based first principle method phase