2022
DOI: 10.1016/j.apsusc.2021.152018
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Surface Termination of BaTiO3(1 1 1) Single Crystal: A Combined DFT and XPS Study

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Cited by 33 publications
(16 citation statements)
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“…As shown in Fig. 3(a), the XPS spectra of O 1s were divided into three sections, where the first peak with binding energies ranging from 529.6 to 530.0 eV is ascribed to lattice oxygen (O Latt ); 32,33 the second section in the 531.3–531.7 eV range is attributed to oxygen contained in defective sites, which is so-called adsorbed oxygen (O Ads ); 34,35 and the minimum peak of the O 1s spectra centered at 533.0 eV could be identified as surface absorbed O 2 or H 2 O. 36,37 The binding energy of lattice oxygen for Cr 2 O 3 -P is lower than that of the other three catalysts.…”
Section: Resultsmentioning
confidence: 99%
“…As shown in Fig. 3(a), the XPS spectra of O 1s were divided into three sections, where the first peak with binding energies ranging from 529.6 to 530.0 eV is ascribed to lattice oxygen (O Latt ); 32,33 the second section in the 531.3–531.7 eV range is attributed to oxygen contained in defective sites, which is so-called adsorbed oxygen (O Ads ); 34,35 and the minimum peak of the O 1s spectra centered at 533.0 eV could be identified as surface absorbed O 2 or H 2 O. 36,37 The binding energy of lattice oxygen for Cr 2 O 3 -P is lower than that of the other three catalysts.…”
Section: Resultsmentioning
confidence: 99%
“…The more intensive components emerging at 793.8 and 778.5 eV stem from Ba 2+ states in the perovskite structure (BaO moiety), primarily corresponding to phase α, while the other components with an upshift of 1.6 eV represent the β phase. , Two characteristic peaks for Ti 2p level emerging at 457.9 eV (Ti 2p 3/2 ) and 463.8 eV (Ti 2p 1/2 ) imply the chemical state of Ti is 4+ (Ti 4+ ) . On the other hand, the presence of additional shoulder peaks on the low-binding energy side can be attributed to Ti 3+ state. , The shift of Ti valence from Ti 4+ to Ti 3+ is relative to the defects, for example, the oxygen vacancies (Figure S2b). , It should be pointed that in the experiment, the SiO x /Si substrate on which the nanoscrolls were placed would also contribute to the O 1s spectra (the intensity of lattice oxygen ions) …”
Section: Results and Discussionmentioning
confidence: 99%
“…Detected shifts in the core electron binding energies are sensitive to the chemical composition and local environment of the surface species. , The structure and binding locations of the surface species are frequently identified using the chemical shift in the CLBEs. Recently, DFT has become a key tool in calculating the chemical shifts in binding energies. For instance, Trinh et al illustrated the accuracy of DFT with the final state approximation method by calculating CLBEs with a maximum deviation of 85 meV in predicting the C 1s and B 1s BEs on Co and Pt surfaces, which can be compared to the 0.1 eV resolution of synchrotron-based XPS. Moreover, they were able to distinguish chemical shifts in the case of multiple types of carbon atoms present on the surface.…”
Section: Resultsmentioning
confidence: 99%