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  Thermodynamic Cyclic Voltammograms Based on Ab Initio Calculations: Ag(111) in Halide-Containing Solutions

Hörmann, N., & Reuter, K. (2021). Thermodynamic Cyclic Voltammograms Based on Ab Initio Calculations: Ag(111) in Halide-Containing Solutions. Journal of Chemical Theory and Computation, 17(3), 1782-1794. doi:10.1021/acs.jctc.0c01166.

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アイテムのパーマリンク: https://hdl.handle.net/21.11116/0000-0008-1F7D-B 版のパーマリンク: https://hdl.handle.net/21.11116/0000-0009-5CAF-C
資料種別: 学術論文

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acs.jctc.0c01166.pdf (出版社版), 4MB
ファイルのパーマリンク:
https://hdl.handle.net/21.11116/0000-0008-1F7F-9
ファイル名:
acs.jctc.0c01166.pdf
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-
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公開
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application/pdf / [MD5]
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著作権日付:
2021
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The Author(s)

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作成者

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 作成者:
Hörmann, Nicolas1, 2, 著者           
Reuter, Karsten2, 著者           
所属:
1Chair of Theoretical Chemistry and Catalysis Research Center, Technische Universität München, Lichtenbergstr. 4, 85748 Garching, Germany, ou_persistent22              
2Theory, Fritz Haber Institute, Max Planck Society, ou_634547              

内容説明

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 要旨: Cyclic voltammograms (CVs) are a central experimental tool for assessing the structure and activity of electrochemical interfaces. Based on a mean-field ansatz for the interface energetics under applied potential conditions, we here derive an ab initio thermodynamics approach to efficiently simulate thermodynamic CVs. All unknown parameters are determined from density functional theory (DFT) calculations coupled to an implicit solvent model. For the showcased CVs of Ag(111) electrodes in halide-anion-containing solutions, these simulations demonstrate the relevance of double-layer contributions to explain experimentally observed differences in peak shapes over the halide series. Only the appropriate account of interfacial charging allows us to capture the differences in equilibrium coverage and total electronic surface charge that cause the varying peak shapes. As a case in point, this analysis demonstrates that prominent features in CVs do not only derive from changes in adsorbate structure or coverage but can also be related to variations of the electrosorption valency. Such double-layer effects are proportional to adsorbate-induced changes in the work function and/or interfacial capacitance. They are thus especially pronounced for electronegative halides and other adsorbates that affect these interface properties. In addition, the analysis allows us to draw conclusions on how the possible inaccuracy of implicit solvation models can indirectly affect the accuracy of other predicted quantities such as CVs.

資料詳細

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言語: eng - English
 日付: 2020-11-062021-02-192021-03-09
 出版の状態: 出版
 ページ: 13
 出版情報: -
 目次: -
 査読: 査読あり
 識別子(DOI, ISBNなど): DOI: 10.1021/acs.jctc.0c01166
 学位: -

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Project information

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Project name : EuroTechPostdoc - International Network of Excellence in Science Technology
Grant ID : 754462
Funding program : Horizon 2020 (H2020)
Funding organization : European Commission (EC)

出版物 1

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出版物名: Journal of Chemical Theory and Computation
  その他 : J. Chem. Theory Comput.
種別: 学術雑誌
 著者・編者:
所属:
出版社, 出版地: Washington, D.C. : American Chemical Society
ページ: 13 巻号: 17 (3) 通巻号: - 開始・終了ページ: 1782 - 1794 識別子(ISBN, ISSN, DOIなど): ISSN: 1549-9618
CoNE: https://pure.mpg.de/cone/journals/resource/111088195283832