960化工网
Modelling molecular adsorption on charged or polarized surfaces: a critical flaw in common approaches†
Kristof M. Bal,Erik C. Neyts
Physical Chemistry Chemical Physics Pub Date : 03/12/2018 00:00:00 , DOI:10.1039/C7CP08209F
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
平台客服
平台客服
平台在线客服