Comparative study of cluster- and supercell-approaches for investigating heterogeneous catalysis by electronic structure methods: tunneling in the reaction N + H --> NH on Ru(0001).
Different ruthenium clusters of various sizes are constructed with the aim to model the Ru(0001) surface with a sufficient accuracy for predicting catalysis by hybrid density functional methods (B3LYP). As an example reaction the hydrogenation step N(ads) + H(ads) --> NH(ads) from the catalyt...
| Principais autores: | , |
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| Formato: | Journal article |
| Idioma: | English |
| Publicado em: |
2006
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