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      A highly selective and stable ZnO-ZrO 2 solid solution catalyst for CO 2 hydrogenation to methanol

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          Abstract

          Reduction of CO 2 to methanol using renewable hydrogen is a promising but challenging strategy for carbon capture and utilization.

          Abstract

          Although methanol synthesis via CO hydrogenation has been industrialized, CO 2 hydrogenation to methanol still confronts great obstacles of low methanol selectivity and poor stability, particularly for supported metal catalysts under industrial conditions. We report a binary metal oxide, ZnO-ZrO 2 solid solution catalyst, which can achieve methanol selectivity of up to 86 to 91% with CO 2 single-pass conversion of more than 10% under reaction conditions of 5.0 MPa, 24,000 ml/(g hour), H 2/CO 2 = 3:1 to 4:1, 320° to 315°C. Experimental and theoretical results indicate that the synergetic effect between Zn and Zr sites results in the excellent performance. The ZnO-ZrO 2 solid solution catalyst shows high stability for at least 500 hours on stream and is also resistant to sintering at higher temperatures. Moreover, no deactivation is observed in the presence of 50 ppm SO 2 or H 2S in the reaction stream.

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          Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points

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            Generalized gradient approximation for the exchange-correlation hole of a many-electron system

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              The active site of methanol synthesis over Cu/ZnO/Al2O3 industrial catalysts.

              One of the main stumbling blocks in developing rational design strategies for heterogeneous catalysis is that the complexity of the catalysts impairs efforts to characterize their active sites. We show how to identify the crucial atomic structure motif for the industrial Cu/ZnO/Al(2)O(3) methanol synthesis catalyst by using a combination of experimental evidence from bulk, surface-sensitive, and imaging methods collected on real high-performance catalytic systems in combination with density functional theory calculations. The active site consists of Cu steps decorated with Zn atoms, all stabilized by a series of well-defined bulk defects and surface species that need to be present jointly for the system to work.
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                Author and article information

                Journal
                Sci Adv
                Sci Adv
                SciAdv
                advances
                Science Advances
                American Association for the Advancement of Science
                2375-2548
                October 2017
                06 October 2017
                : 3
                : 10
                : e1701290
                Affiliations
                [1 ]State Key Laboratory of Catalysis, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, P.R. China.
                [2 ]Catalysis Engineering, Department of Chemical Engineering, Delft University of Technology, Van Oder Massage 9, 2629 HZ Delft, Netherlands.
                Author notes
                [*]

                These authors contributed equally to this work.

                []Corresponding author. Email: canli@ 123456dicp.ac.cn
                Author information
                http://orcid.org/0000-0003-0882-2298
                http://orcid.org/0000-0003-3031-8119
                http://orcid.org/0000-0002-5322-5065
                http://orcid.org/0000-0001-5561-1421
                http://orcid.org/0000-0002-0606-5484
                http://orcid.org/0000-0001-9108-3152
                http://orcid.org/0000-0002-9301-7850
                Article
                1701290
                10.1126/sciadv.1701290
                5630239
                28989964
                714d487e-0581-499c-951e-ae57339bbdf9
                Copyright © 2017 The Authors, some rights reserved; exclusive licensee American Association for the Advancement of Science. No claim to original U.S. Government Works. Distributed under a Creative Commons Attribution NonCommercial License 4.0 (CC BY-NC).

                This is an open-access article distributed under the terms of the Creative Commons Attribution-NonCommercial license, which permits use, distribution, and reproduction in any medium, so long as the resultant use is not for commercial advantage and provided the original work is properly cited.

                History
                : 21 April 2017
                : 15 September 2017
                Funding
                Funded by: doi http://dx.doi.org/10.13039/501100001809, National Natural Science Foundation of China;
                Award ID: award339433
                Award ID: 21621063
                Funded by: The Netherlands Organization for Scientific Research;
                Award ID: award339435
                Award ID: no. 016.Veni.172.034
                Funded by: DICP Fundamental Research Program for Clean Energy and Strategic Priority Research Program of the Chinese Academy of Sciences;
                Award ID: award339432
                Award ID: XDB17020200
                Funded by: DICP Fundamental Research Program for Clean Energy;
                Award ID: award339434
                Award ID: DICP M201302
                Categories
                Research Article
                Research Articles
                SciAdv r-articles
                Applied Sciences and Engineering
                Chemistry
                Custom metadata
                Earl Rosopa

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