SUNCAT - Center for Interface Science and Catalysis, SLAC National Accelerator Laboratory, Menlo Park, CA 94025, USA.
Proc Natl Acad Sci U S A. 2011 Jan 18;108(3):937-43. doi: 10.1073/pnas.1006652108. Epub 2011 Jan 10.
Recent advances in the understanding of reactivity trends for chemistry at transition-metal surfaces have enabled in silico design of heterogeneous catalysts in a few cases. The current status of the field is discussed with an emphasis on the role of coupling theory and experiment and future challenges.
近年来，人们对过渡金属表面化学反应活性趋势的理解取得了进展，使得在某些情况下能够通过计算机模拟设计多相催化剂。本文讨论了这一领域的现状，重点介绍了耦合理论和实验的作用以及未来的挑战。
