Chemical Physics Letters 695 (2018) 216–221 Contents lists available at ScienceDirect Chemical Physics Letters journal homepage: www.elsevier.com/locate/cplett Research paper First principles density functional theory study of Pb doped a-MnO catalytic materials a a,⇑ a,⇑ a b c d Zilin Song , Zhiguo Yan , Xiaojun Yang , Hang Bai , Yuhua Duan , Bin Yang , Li Leng Key Laboratory for Green Chemical Process of Ministry of Education, School of Chemical Engineering and Pharmacy, Wuhan Institute of Technology, Wuhan 430074, PR China National Energy Technology Laboratory, United States Department of Energy, Pittsburgh, USA Bioproducts, Sciences and Engineering Laboratory, Department of Biological Systems Engineering, Washington State University, 2710 Crimson Way, Richland, WA 99354, USA School of Chemical Engineering, East China Institute of Chemical Technology, Shanghai 200237, PR China ar ti c l e i nf o ab stra ct Article history: The impact of Pb in the tunnels of manganese oxide octahedral molecular sieves on chemical state of Mn Received 20 November 2017 species and lattice oxygen were investigated utilizing density functional theory calculations. The results In ﬁnal form 8 February 2018 show that the Pb dopant in the tunnels of OMS-2 could reduce the average valence states of Mn.
Chemical Physics Letters – Elsevier
Published: Mar 1, 2018
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