Erratum: Adsorption and diffusion of Pt and Au on the stoichiometric and reducedTiO2rutile (110) surfaces [Phys. Rev. B72, 081407(R) (2005)]

Abstract

The absolute binding energies of Pt on the stoichiometric and reduced TiO 2 ͑110͒ surfaces should be lower by 0.48 eV compared to the values reported in our paper. This results in a uniform shift of the energy scale in Fig. 2͑a͒ and Fig. 3͑a͒. The new Fig. 2͑a͒ and 3͑a͒ with the updated energy scale are shown below. The correct binding energies of Pt to the stoichiometric and reduced surfaces at the most favorable sites should be 2.03 eV ͑2.14 eV for 3 ϫ 2 cells͒ and 3.80 eV ͑3.55 eV for 4 ϫ 2 cells͒, respectively. This does not change the main conclusions of the paper, since the conclusions involve relative binding energies of Pt, which remain the same, and the Pt-Au binding energy differences are still large, ϳ1.5 eV. FIG. 2a. ͑Color online͒ The potential energy profile for Pt on the stoichiometric TiO 2 ͑110͒ surface. The profile is doubled along the ͓001͔ direction ͑compared to the chosen rectangular grid mentioned in the original paper͒ to have the same size as the profiles in Fig. 3͑a͒. FIG. 3a. ͑Color online͒ The potential energy profiles for Pt on the reduced TiO 2 ͑110͒ surface. PHYSICAL REVIEW B 73, 039902͑E͒ ͑2006͒

Modeling the noble metal/TiO2 (110) interface with hybrid DFT functionals: A periodic electrostatic embedded cluster model study

“…The calculated adsorption energies for the periodic slab and PEEC models are listed in Table I. Pt adsorption energies for the hollow site ͑H͒, obtained from the periodic slab models, agree well with the previously reported values by Iddir et al 51,52 These authors predicted, using the PW91 functional, 36 that Pt adsorption on the hollow site ͑H͒ is more stable than Pt adsorption on top of a surface oxygen atom ͑T͒. Although our periodic slab calculations with PBE functional predict the adsorption of Pt at the T site to be more favorable, the adsorption energy difference for the H and T sites is less than 0.1 eV.…”

“…In contrast, studies on the Pt/ TiO 2 ͑110͒ system are scarce. Iddir et al 51 studied the adsorption and diffusion of a single Pt atom on stoichiometric and reduced TiO 2 ͑110͒ surfaces and later discussed the interaction of Pt 2 with the reduced TiO 2 ͑110͒ surface. 52 A few other reports were also made on the interaction of small Pt clusters with the anatase TiO 2 ͑101͒ surface.…”

Pt atoms adsorbed onTiO2(110)−(1×1)studied with noncontact atomic force microscopy and first-principles simulations

“…Previous theoretical works found that spin polarization is negligible in the Pt/TiO 2 (110) system 075401-2 [10,11], and we have confirmed it in our preliminary tests. To study the adsorption of single Pt atoms on TiO 2 (110)-(1 × 1), we started by building a 2 × 1 (5.9Å × 6.6Å) supercell and sampling the Brillouin zone with a 2 × 2 Monkhorst-Pack k-point mesh.…”

“…The subangstrom spatial resolution achieved in this work, together with density functional theory (DFT) calculations, has revealed the interaction of Pt atoms with a class of surface defects, vacancies of basal threefold coordinated oxygen atoms that are located in the same plane as the Ti atoms, that have not been identified in previous STM studies [9]. This study concludes that the most favorable Pt adsorption site is not on the oxygen vacancy on the top bridging oxygen rows predicted by previous DFT studies [10][11][12], but on these new vacancy sites.…”

Au Atom Diffusions on Reduced and Cl-Adsorbed Rutile TiO₂(110) Surfaces: A DFT + <i>U</i> Study

“…This is because of the strong interaction between the Au atom and oxygen defect site which is due to the charge transfer, ionic interaction, and coordination bond between them [22][23][24][46][47][48][49][50][51]. Owing to the difference between interactions with the defect sites (Cl in Cl-adsorbed TiO 2 and oxygen defect in reduced TiO 2 ), the barriers of Au atom diffusions on x00-x04, x12-x16 for reduced TiO 2 [ Fig.…”