First principles periodic slab calculations based on gradient-corrected density functional theory have been performed to investigate CO oxidation on rutile Ti O2 (110) at varying O2 coverages (θ=1, 2, and 3, where θ is defined as the number of O2 per oxygen vacancy). For each coverage we only present the reaction of CO with oxygen species in the most stable configuration. Our results show a significant variation in the oxidation activation energy with O2 coverage.
Bibliographical noteFunding Information:
This work was supported by the Welch Foundation (Grant No. F-1535). One of the authors (G.S.H.) also thanks the NSF (CAREER-CTS-0449373 and ECS-0304026) for the partial financial support. All the calculations were performed using supercomputers in Texas Advanced Computing Center at the University of Texas at Austin.