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Adsorption of CO$_2$ on a semiconductor surface is a prerequisite for itsphotocatalytic reduction. Owing to superior photocorrosion resistance,nontoxicity and suitable band edge positions, TiO$_2$ is considered to be themost efficient photocatalyst for facilitating redox reactions. However, due tothe absence of adequate understanding of the mechanism of adsorption, theCO$_2$ conversion efficiency on TiO$_2$ surfaces has not been maximized. Whileanatase TiO$_2$ (101) is the most stable facet, the (001) surface is morereactive and it has been experimentally shown that the stability can bereversed and a larger percentage (up to ~ 89%) of the (001) facet can besynthesized in the presence fluorine ions. Therefore, through densityfunctional calculations we have investigated the CO$_2$ adsorption on TiO$_2$(001) surface. We have developed a three-state quantum-mechanical model thatexplains the mechanism of chemisorption, leading to the formation of atridentate carbonate complex. The electronic structure analysis reveals thatthe CO$_2$-TiO$_2$ interaction at the surface is uniaxial and long ranged,which gives rise to anisotropy in binding energy (BE). It negates the widelyperceived one-to-one correspondence between coverage and BE and infers that thespatial distribution of CO$_2$ primarily determines the BE. A conceptualexperiment is devised where the CO$_2$ concentration and flow direction can becontrolled to tune the BE within a large window of ~1.5 eV. The experiment alsoreveals that a maximum of 50% coverage can be achieved for chemisorption. Inthe presence of water, the activated carbonate complex forms a bicarbonatecomplex by overcoming a potential barrier of ~0.9 eV.

physical review materials

Quantum Mechanical Process of Carbonate Complex Formation and Large  Scale Anisotropy in the Adsorption Energy of CO$_2$ on Anatase TiO$_2$ (001)  Surface