The effect of interstitial boron on the mechanisms of acetylene hydrogenation catalyzed by Pd6: A DFT study

Jianfeng Wang,Wenshu Hao,Li-Juan Ma,Jianfeng Jia,Hai-Shun Wu

Computational and Theoretical Chemistry（2019）

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摘要

•Diffusion barrier of H is Pd6(3.91) > Pd6+(1.97) > Pd6B (1.04) (unit in kal/mol).•B atom enhances activity and selectivity of C2H2 hydrogenation to C2H4 on Pd6.•B atom alters the favorable pathway and major product of C2H2 hydrogenation on Pd6.

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关键词

Pd6B clusters,Selectively,Activity,Density functional theory,C2H2 selective hydrogenation

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