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Issue 13, 2018
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Modelling molecular adsorption on charged or polarized surfaces: a critical flaw in common approaches

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Abstract

A number of recent computational material design studies based on density functional theory (DFT) calculations have put forward a new class of materials with electrically switchable chemical characteristics that can be exploited in the development of tunable gas storage and electrocatalytic applications. We find systematic flaws in almost every computational study of gas adsorption on polarized or charged surfaces, stemming from an improper and unreproducible treatment of periodicity, leading to very large errors of up to 3 eV in some cases. Two simple corrective procedures that lead to consistent results are proposed, constituting a crucial course correction to the research in the field.

Graphical abstract: Modelling molecular adsorption on charged or polarized surfaces: a critical flaw in common approaches

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Publication details

The article was received on 07 Dec 2017, accepted on 12 Mar 2018 and first published on 12 Mar 2018


Article type: Communication
DOI: 10.1039/C7CP08209F
Citation: Phys. Chem. Chem. Phys., 2018,20, 8456-8459
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    Modelling molecular adsorption on charged or polarized surfaces: a critical flaw in common approaches

    K. M. Bal and E. C. Neyts, Phys. Chem. Chem. Phys., 2018, 20, 8456
    DOI: 10.1039/C7CP08209F

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