近二十年来发展起来的表面科学及其先进的测试技术,取得重大进展的、以高速电子计算机为基础的量子化学计算方法,以及不断渗透的其他学科成就,使传统的“炒菜式”的凭经验摸索的催化研究开始步入分子水平的精密科学研究的门槛。本文对分子水平的催化研究作了简单介绍,主要包括用于催化研究的现代表面技术、量子化学和微观反应动力学。 The development of surface science and its advanced testing technologies in the past 20 years, the significant advances made in high-speed electronic computer-based quantum chemical calculation methods, and the continuous infiltration of other disciplinary achievements make the traditional “cooking-style” The catalytic study of experience groping began to enter the molecular level of precision science research threshold. In this paper, a brief introduction of the catalytic studies at the molecular level, including the modern surface technology for catalytic research, quantum chemistry and micro-reaction kinetics.