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Herein, a library of transition metal for reformate hydrogenation is tested experimentally to validate the predictive level of catalytic activity from our theoretical framework, which combines ab initio calculations and microkinetic modeling, with consideration of surface H\u2010coverage effect on hydrogenation kinetics. The favorable H coverage of specific alloy surface under relevant hydrogenation condition, is found to be determined by its corresponding alloy composition. Besides, olefin hydrogenation rate is determined as a function of two descriptors, i.e. H coverage and binding energies of atomic hydrogen, paving the way to computationally screen on metal component in the periodic table. Evaluation of 172 bimetallic alloys based on the activity volcano map, as well as benzene hydrogenation rate, identifies prospective superior candidates and experimentally confirms that Zn<jats:sub>3<\/jats:sub>Ir<jats:sub>1<\/jats:sub> outperforms pure Pd catalysts for the selective hydrogenation refining of reformate. The insights into H\u2010coverage\u2010related microkinetic modelling have enabled us to both theoretically understand experimental findings and identify novel catalysts, thus, bridging the gap between first\u2010principle simulations and industrial applications. This work provides useful guidance for experimental catalyst design, which can be easily extended to other hydrogenation reaction.<\/jats:p>","DOI":"10.1002\/anie.202317592","type":"journal-article","created":{"date-parts":[[2024,4,23]],"date-time":"2024-04-23T05:53:56Z","timestamp":1713851636000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":9,"title":["Discovery of Alloy Catalysts Beyond Pd for Selective Hydrogenation of Reformate via First\u2010Principle Screening with Consideration of H\u2010Coverage"],"prefix":"10.1002","volume":"63","author":[{"given":"Jiayi","family":"Wang","sequence":"first","affiliation":[{"name":"State Key Laboratory of Organic-Inorganic Composites Beijing Key Laboratory of Energy Environmental Catalysis Beijing University of Chemical Technology  Beijing 100029 People's Republic of 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