Erratum: Photoemission and quantum chemical study ofSrTiO3(001)surfaces and their interaction with

Band gap modulation of SrTiO3 upon CO2 adsorption

“…We found that the adsorption results in the formation of highly stable CO 3 -like complexes, where the lowest energy adsorption configuration is 0.49 eV more stable as compared to the reported by Baniecki et al 21,25 In the considered Θ = 0.111-0.50 coverage range, the computed CO 2 adsorption energies vary from -1.57 (-2.28) to -1.19 (-1.46) eV for SrO-terminated SrTiO 3 (001). Black, red, blue, and green curves represent densities of states for bulk SrTiO 3 , as-cleaved, relaxed (not reconstructed), and "CO 3 -like relaxed" surfaces, respectively.…”

“…21,25 As it can be seen in Figs. S1 and S2, our approach provides more accurate description of the adsorption and band gap energies.…”

“…During the last few years, molecular adsorption on different perovskite surfaces was investigated by both experimental [19][20][21][22][23][24] and first-principles methods. 21,[25][26][27][28] The results provided a basic understanding of the surface chemistry of perovskites, revealing rather strong CO 2 adsorption even on stoichiometric surfaces. Interestingly, it was also found that the electronic structures of some perovskite surfaces differ from that in bulk, which is mainly attributed to surface states entering the band gap.…”

Defect-mediated adsorption of methanol and carbon dioxide on BaTiO3(001)

“…͓CO 2 can adsorb on stoichiometric oxide surfaces at cation or anion sites in a variety of bonding configurations, but theoretical studies have indicated that while CO 2 adsorbs preferentially at cation sites on various TiO 2 surfaces, 45,46 it prefers oxygen anion sites on BaO͑100͒, 47 BaTiO 3 ͑001͒, 48 and both SrO-and TiO 2 -terminated SrTiO 3 ͑001͒ surfaces. 49 ͔ In addition, a dramatic increase in the chemisorption energy of CO 2 on SrTiO 3 ͑100͒ is observed at oxygen vacancy sites induced by Ar-ion sputtering, resulting in a TPD peak at 650 K. 42 This is consistent with the assignment of peak D in Fig. 2 to CO 2 adsorbed at oxygen vacancies.…”

“…2 with chemisorption energies obtained by density functional theory ͑DFT͒ calculations for CO 2 adsorbed on SrTiO 3 ͑001͒. 49 DFT calculations indicate values of ϳ1 eV ͑96 kJ/ mol͒ for CO 2 adsorbed at oxygen surface sites and 2.1 eV ͑203 kJ/ mol͒ for oxygen vacancy sites, which are in agreement with the corresponding values in Table I. This agreement with theory supports the assignment of the low-and high-temperature CO 2 desorption peaks for BaTiO 3 ͑001͒ to CO 2 adsorbed at oxygen and oxygen vacancy sites, respectively.…”