Issue 13, 2018

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

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

Supplementary files

Article information

Article type
Communication
Submitted
07 Dec 2017
Accepted
12 Mar 2018
First published
12 Mar 2018

Phys. Chem. Chem. Phys., 2018,20, 8456-8459

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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