期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 20, 期 13, 页码 8456-8459出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c7cp08209f
关键词
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资金
- FWO-Flanders (Research Foundation - Flanders) [11V8915N]
- FWO
- Flemish Government - department EWI
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.
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