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      Proton Transfer in Molten Lithium Carbonate: Mechanism and Kinetics by Density Functional Theory Calculations

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      Scientific Reports
      Nature Publishing Group UK

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          Abstract

          Using static and dynamic density functional theory (DFT) methods with a cluster model of [(Li 2CO 3) 8H] +, the mechanism and kinetics of proton transfer in lithium molten carbonate (MC) were investigated. The migration of proton prefers an inter-carbonate pathway with an energy barrier of 8.0 kcal/mol at the B3LYP/6-31 G(d,p) level, which is in good agreement with the value of 7.6 kcal/mol and 7.5 kcal/mol from experiment and FPMD simulation, respectively. At transition state (TS), a linkage of O–H–O involving O 2p and H 1 s orbitals is formed between two carbonate ions. The calculated trajectory of H indicates that proton has a good mobility in MC, oxygen can rotate around carbon to facilitate the proton migration, while the movement of carbon is very limited. Small variations on geometry and atomic charge were detected on the carbonate ions, implying that the proton migration is a synergetic process and the whole carbonate structure is actively involved. Overall, the calculated results indicate that MC exhibits a low energy barrier for proton conduction in IT-SOFCs.

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                Author and article information

                Contributors
                changyong.qin@benedict.edu
                Journal
                Sci Rep
                Sci Rep
                Scientific Reports
                Nature Publishing Group UK (London )
                2045-2322
                7 August 2017
                7 August 2017
                2017
                : 7
                : 7381
                Affiliations
                [1 ]ISNI 0000 0000 8732 9757, GRID grid.411862.8, Department of Physics, , Jiangxi Normal University, ; Nanchang, Jiangxi 330022 China
                [2 ]GRID grid.423229.c, Department of Biology, , Chemistry and Environmental Health Science, Benedict College, ; Columbia, South Carolina 29204 USA
                [3 ]ISNI 0000 0000 9075 106X, GRID grid.254567.7, Department of Mechanical Engineering, , University of South Carolina, ; Columbia, South Carolina 29207 USA
                Author information
                http://orcid.org/0000-0003-2717-3131
                Article
                7726
                10.1038/s41598-017-07726-3
                5547098
                c5789fad-fc78-41e4-aeaf-41e9ee2a8116
                © The Author(s) 2017

                Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/.

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                : 13 June 2016
                : 4 July 2017
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