Publication
Title
Modelling molecular adsorption on charged or polarized surfaces : a critical flaw in common approaches
Author
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.
Language
English
Source (journal)
Physical chemistry, chemical physics / Royal Society of Chemistry [London] - Cambridge, 1999, currens
Publication
Cambridge : 2018
ISSN
1463-9076 [print]
1463-9084 [online]
Volume/pages
20:13(2018), p. 8456-8459
ISI
000428779700007
Pubmed ID
29557427
Full text (Publisher's DOI)
Full text (open access)
Full text (publisher's version - intranet only)
UAntwerpen
Faculty/Department
Research group
Project info
Multi-timescale atomistic modeling of plasma catalysis and plasma-based growth of carbon nanostructures.
Publication type
Subject
Affiliation
Publications with a UAntwerp address
External links
Web of Science
Record
Identification
Creation 17.04.2018
Last edited 21.07.2021
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