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Herein, we have demonstrated a process to screen Pt\u2010based alloys for inhibition of butadiene over\u2010hydrogenation with a model comprising isolated single atoms (ISA) embedded into Pt(111). DFT calculations reveal that the diffusion energy barrier of H co\u2010adsorbed with 1\u2010butene is a key parameter for the screening. The output from the ISA model was validated by testing several typical Pt\u2010based alloys towards butadiene hydrogenation. Furthermore, an unexpected higher selectivity to <jats:italic>cis<\/jats:italic>\u20102\u2010butene compared to the <jats:italic>trans<\/jats:italic> isomer and 1\u2010butene over the PtZn alloy was explored employing the ISA model.<\/jats:p>","DOI":"10.1002\/cphc.201900380","type":"journal-article","created":{"date-parts":[[2019,5,23]],"date-time":"2019-05-23T05:55:39Z","timestamp":1558590939000},"page":"1804-1811","update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":7,"title":["Hydrogen Diffusion Guided Design of Pt\u2010Based Alloys for Inhibition of Butadiene Over\u2010Hydrogenation"],"prefix":"10.1002","volume":"20","author":[{"given":"Chaoquan","family":"Hu","sequence":"first","affiliation":[{"name":"State Key Laboratory of Multiphase Complex Systems Institute of Process Engineering Chinese Academy of Sciences  Beijing 100190 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