Theoretical investigation of the surface reaction N-(ads)+H-(ads)-> NH(ads) on Ru(0001) using density functional calculations, variational transition-state theory, and semiclassical tunneling method
The title reaction is an important step in the synthesis of ammonia over ruthenium-based catalysts, which have recently received increasing attention. The study presented here is fully theoretical and uses a reduced dimensionality approach to the surface reaction. A potential energy surface is first...
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| 格式: | Journal article |
| 语言: | English |
| 出版: |
2004
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