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Alloy Effects Strengthen Adsorption of H2O on PtRun Clusters
LI Yong, LI Haisheng, LI Guanya, WANG Zhaowu, LI Guoling, ZUO Zhengwei, LI Liben
CHINESE JOURNAL OF COMPUTATIONAL PHYSICS    2017, 34 (2): 230-236.  
Abstract403)   HTML3)    PDF (5859KB)(1309)      
First-principles calculations are used to study alloy effects on configurations, stability and water adsorption of PtRun-1(n=2-14) and H2O-PtRun-1 (n=2-14) systems. It shows that substitution energy of a Pt atom to a Ru atom is low which manifests that Pt is easy to form alloy with Ru clusters. Compared with pure Run cluster, alloy effects enhance adsorption energy of H2O molecule on PtRun cluster, and H2O molecule is not easy to release in molecular form from PtRun cluster. Considering van de Waals force, adsorption energy of water on PtRu7 increased and dissociation barrier decreased, making it possible to split water on PtRu7. In conclusion, PtRun is suitable to be catalyst for spliting water and producing hydrogen.
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