Density functional theory in surface chemistry and catalysis.
نویسندگان
چکیده
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.
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عنوان ژورنال:
- Proceedings of the National Academy of Sciences of the United States of America
دوره 108 3 شماره
صفحات -
تاریخ انتشار 2011