A molecular approach for unraveling surface phase transitions: sulfation of BaO as a model NO(x) trap.
SO(3) -induced surface reconstruction: The SO(3)  molecule as a multidentate ligand induces remarkable surface reconstruction phenomena on alkaline earth oxide surface. By using ab initio computations, adsorption properties are derived to elucidate the thermodynamics of the SO(3) -BaO system.
IFP Energies nouvelles 1 et 4 avenue de Bois-Préau, 92852 Rueil-Malmaison, France. nikola.rankovic@ifpen.fr
Nikola
N
Rankovic
Céline
C
Chizallet
André
A
Nicolle
Patrick
P
Da Costa