Understanding the adsorption of NH3, NO and O2 on the MnOx/SiO2 β-cristobalite (101) surface with density functional theory
Sign Up to like & getrecommendations! Published in 2020 at "Reaction Kinetics, Mechanisms and Catalysis"
DOI: 10.1007/s11144-020-01827-3
Abstract: Based on the density functional theory, the adsorption processes of NH3, and NO and O2 on the Mn active sites of MnOx/SiO2 β-cristobalite (101) surface were simulated. The results show that NH3, NO and O2… read more here.
Keywords: sio2 cristobalite; 101 surface; adsorption; cristobalite 101 ... See more keywords
An unexpected interaction between a H2O2 molecule and anatase TiO2(101) surface
Sign Up to like & getrecommendations! Published in 2019 at "Applied Surface Science"
DOI: 10.1016/j.apsusc.2019.07.032
Abstract: Abstract In this paper, the interactions between a H2O2 molecule and anatase TiO2(101) (A-TiO2) surface are studied by first-principle calculations. It is found that a H2O2 molecular can adsorb or dissociate on A-TiO2(101) surface, in… read more here.
Keywords: surface; 101 surface; anatase tio2; tio2 101 ... See more keywords
Mechanism of H adatoms improving the O2 reduction reaction on the Zn-modified anatase TiO2 (101) surface studied by first principles calculation.
Sign Up to like & getrecommendations! Published in 2018 at "Dalton transactions"
DOI: 10.1039/c8dt00931g
Abstract: First principles calculations were performed to cast insight into the mechanism of the improvement of O2 reduction reaction (ORR) activity by Zn and H interstitials on the anatase TiO2 (101) surface. For the Zn-modified anatase… read more here.
Keywords: 101 surface; surface; tio2 101; modified anatase ... See more keywords