Gas adsorption on chromia surface using DFT simulations

Abstract The in-core and structural components of a very High Temperature Reactor (VHTR) are exposed to trace amounts of carburizing impurities such as carbon monoxide, carbon dioxide and methane. To assess their adsorption characteristics on structural alloys, we perform density functional theory (DFT) simulations on chromia, which is the most stable oxide layer on metallic alloys with chromium. Our results show that all three gases exhibit weak physisorption (− 0.2 to − 0.5 eV) on chromia. Graphical abstract