TiO2 anatase nanoparticles: carbon monoxide binds to Ti via a donation-backdonation mechanism.
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Figures and Schemes of the paperFigure 1:Top: the electronic structure of CO. From left to right, with increasing energy: the occupied orbitals 3s, 4s, 1p<sub>x</sub>, and 5s (HOMO), and the 2p<sub>x</sub>* LUMO. Only the x-orbital of the 1p and 2p* pairs of degenerate states is shown. Positive lobes: blue, negative: yellow. Bottom: optimized structures for the adsorption of CO on: a Ti(5) site of the anatase (101) surface; a Ti(4) site of the anatase (110) surface. CO, the Ti site, and its coordination environment are shown in ball-and-sticks. Atom colors: C=cyan; O=red; Ti=pink.Figure 2:IR spectra of CO adsorbed at 100 K (decreasing coverage in the sense of lettering) on HT (left), P25 (center) and SX001 (right) outgassed at 873 K. Bottom: zoomed-in view of IR spectra at low CO coverage on P25.Figure 3:CO density of states for a) CO@TiO2(101) and b) CO@TiO2(110); the DOS of gas-phase CO is also shown. The orbitals of CO@TiO2(101) (c) and CO@TiO2(110) (d), representing σ-bonding from the 5σ state of CO (inset) to the surface. Further data on the electronic structure analysis are in Section 2.2 of the Supporting Information. Positive lobes: blue, negative: yellow. Atom colors as in Figure 1.<br><br>
创建时间：
2016-06-14
