On the dissociation of molecular hydrogen by Au supported on transition metal carbides: choice of the most active support
文献信息
José A. Rodriguez, Francesc Illas
A systematic density functional study of the adsorption and dissociation of H2 on the clean (001) surface of various transition metal carbides (TMCs; TM = Ti, Zr, V, Mo) and on Au4 nanoclusters supported on these TMCs is presented. It is found that the H2 dissociation on the bare clean TMCs strongly depends on the chemical nature of the support. Thus, the H2 molecule interacts rather strongly with TiC(001) and ZrC(001) but very weakly with VC(001) and δ-MoC(001). For the supported Au4 cluster, two different types of molecular mechanisms are found. For Au4/TiC(001) and Au4/ZrC(001), H2 dissociation leads to a H atom directly interacting with the Au4 cluster while the second H atom is transferred to the support. In contrast, for Au4/VC(001) and Au4/δ-MoC(001), both H atoms interact with the Au4 cluster. Overall, the present study suggests that, among the systems studied, Au/ZrC is the best substrate for H2 dissociation.
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Nature

Proceedings of the National Academy of Sciences of the United States of America

Journal of Catalysis

Journal of Medicinal Chemistry

Molecular Pharmacology

Journal of Physics and Chemistry of Solids

Kinetics and Catalysis

Helvetica Chimica Acta

European Journal of Wood and Wood Products

Journal of Heterocyclic Chemistry
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