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Article Abstract
Understanding the CO adsorption and conversion on low-index (010) surface exposed in anatase TiO is vital to improve the catalytic efficiency. Herein, different stable adsorption configurations on (010) surfaces of anatase TiO are studied through density functional theory calculations. It is an interesting finding on perfect surface that the adsorption energies are weak although carbonate-like complex relates to a strong interaction between CO and surfaces. Such a scenario is also established on defective (010) surfaces. Moreover, oxygen vacancy plays a greatly important role in the CO adsorption and activation on anatase (010) surfaces. The introduction of oxygen vacancy not only promotes CO to stably adsorb on defective surfaces with higher adsorption energies as compared to perfect ones, but also dissociates one CO bond of CO for filling the vacancy and forms a CO molecule. Just as interesting is that the oxygen vacancy can also be filled by the C atom instead of the O atom when CO horizontally adsorbs at the defect site. This work offers theoretical guidance to devise excellent materials for CO conversion.
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