Chem. Sci., 2018, Accepted ManuscriptDOI: 10.1039/C8SC00776D, Edge Article Open Access &nbsp This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Yingxin Feng, Linsen Zhou, Qiang Wan, Sen Lin, Hua GuoThe active-site structure, reaction mechanism, and product selectivity of the industrially important selective hydrogenation of 1,3-butadiene are investigated using first principles for an emerging single-atom Pd catalyst anchored on graphene….The content of this RSS Feed (c) The Royal Society of Chemistry

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