Advances in Engineering Advances in Engineering features breaking research judged by Advances in Engineering advisory team to be of key importance in the Engineering field. Papers are selected from over 10,000 published each week from most peer reviewed journals.
Applied Surface Science, Volume 285, Part B, 2013, Pages 927-936.
Duygu Gerçeker, Işık Onal.
Chemical Engineering Department, CZ-02 Middle East Technical University, Dumlupinar Buvari No.1, 06800 Ankara, Turkey.
Abstract
CO oxidation reaction mechanisms and energetics are examined on adsorbed Pd4 and Rh4 clusters and adsorbed Pd and Rh atoms on CeO2 and Ce0.75Zr0.25O2 support structures using DFT methods. Activation barriers and TS structures are computed with CI-NEB method. On cluster adsorbed systems, Zr affects CO binding position and O2 adsorption mode. Energetically, formation of two CO2 molecules without barrier and surface regeneration is possible only on Pd4-CeO2 surface. With metal atom substituted surfaces, Pd substituted Ce0.75Zr0.25O2 and CeO2 supports are found to be capable of completing catalytic cycle with consecutive CO oxidations by creating and filling surface oxygen vacancies.
