Journal article

Publication year: 2022

Journal: ChemPhysChem

Volume number: 23

Issue number: 11

ISSN: 1439-4235

eISSN: 1439-7641

DOI Link: https://doi.org/10.1002/cphc.202200152

Publisher: Wiley

Abstract: 
There is an ongoing effort to replace rare and expensive noble-element catalysts with more abundant and less expensive transition metal oxides. With this goal in mind, the intrinsic defects of a rhombohedral perovskite-like structure of LaMnO3 and their implications on CO catalytic properties were studied. Surface thermodynamic stability as a function of pressure (P) and temperature (T) were calculated to find the most stable surface under reaction conditions (P=0.2 atm, T=323 K to 673 K). Crystallographic planes (100), (111), (110), and (211) were evaluated and it was found that (110) with MnO2 termination was the most stable under reaction conditions. Adsorption energies of O-2 and CO on (110) as well as the effect of intrinsic defects such as Mn and O vacancies were also calculated. It was found that O vacancies favor the interaction of CO on the surface, whereas Mn vacancies can favor the formation of carbonate species.

Harvard Citation style: Tapia-P, J., Cao, Y., Gallego, J., Osorio-Guillen, J., Morgan, D. and Espinal, J. (2022) CO Oxidation Catalytic Effects of Intrinsic Surface Defects in Rhombohedral LaMnO₃, ChemPhysChem, 23(11), Article e202200152. https://doi.org/10.1002/cphc.202200152

APA Citation style: Tapia-P, J., Cao, Y., Gallego, J., Osorio-Guillen, J., Morgan, D., & Espinal, J. (2022). CO Oxidation Catalytic Effects of Intrinsic Surface Defects in Rhombohedral LaMnO₃. ChemPhysChem. 23(11), Article e202200152. https://doi.org/10.1002/cphc.202200152