Tuning the Catalytic Activity of Pd Ni ( + = 6) Bimetallic Clusters for Hydrogen Dissociative Chemisorption and Desorption.

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ID: 22930
2019
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Abstract
Density functional theory was used to study dissociative chemisorption and desorption on Pd Ni ( + = 6) bimetallic clusters. The H dissociative chemisorption energies and the H desorption energies at full H saturation were computed. It was found that bimetallic clusters tend to have higher chemisorption energy than pure clusters, and the capacity of PdNi and PdNi clusters to adsorb H atoms is substantially higher than that of other clusters. The H desorption energies of PdNi and PdNi are also lower than that of the Pd cluster and comparable to that of the Ni cluster, indicating that it is easier to pull the H atom out of these bimetallic catalysts. This suggests that the catalytic efficiency for specific Pd Ni bimetallic clusters may be superior to bare Ni or Pd clusters and that it may be possible to tune bimetallic nanoparticles to obtain better catalytic performance.
Reference Key
ma2019tuningacs Use this key to autocite in the manuscript while using SciMatic Manuscript Manager or Thesis Manager
Authors Ma, Shuangxiu;Fei, Shunxin;Huang, Liang;Forrey, Robert C;Cheng, Hansong;
Journal ACS omega
Year 2019
DOI
10.1021/acsomega.9b01360
URL
Keywords Keywords not found

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