In-silico investigations in heterogeneous catalysis--combustion and synthesis of small alkanes.
In this critical review, we cover first-principles density functional calculations relevant to alkane oxidation and synthesis over transition metal catalysts. For oxidation, we focus upon Pt, Rh, Pd and Ni surfaces, while for synthesis we consider Co, Ru, Fe and Ni. Throughout, we emphasise the insi...
Main Authors: | , |
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Format: | Journal article |
Language: | English |
Published: |
2008
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