2020
DOI: 10.1021/acs.jpcc.0c00994
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Surface Oxygen Vacancy Formation Energy Calculations in 34 Orientations of β-Ga2O3 and θ-Al2O3

Abstract: Computational exploration of previously unknown reactive sites is a powerful strategy for emergence of new catalytic reactions. Exotic surfaces can be theoretically investigated, but there are very few, if any, computational models of high index orientations that considers reconstruction of the surface. A workflow to efficiently obtain a set of accessible terminations by removing those that are metastable against macroscopic facet formation and by comparing cleaved surfaces and surfaces suggested by a genetic … Show more

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Cited by 27 publications
(25 citation statements)
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“…Interestingly, the estimated critical thickness agrees with that calculated based on Griffith’s theory for the most stable (100) orientation . We note that based on recent first-principles calculations, the (100) orientation is the best choice for the growth of θ-Al 2 O 3 because of not only the large critical thickness but also the lowest surface O vacancy formation. , Moreover, this result captures the different x -dependences of the d 100 values across x ∼ 0.5. This tendency is reported for β-(Al x Ga 1– x ) 2 O 3 bulk [Note the change in slope of the “Bulk” curve in Figure a] and was explained in terms of the site preference of Al cations.…”
Section: Resultssupporting
confidence: 84%
“…Interestingly, the estimated critical thickness agrees with that calculated based on Griffith’s theory for the most stable (100) orientation . We note that based on recent first-principles calculations, the (100) orientation is the best choice for the growth of θ-Al 2 O 3 because of not only the large critical thickness but also the lowest surface O vacancy formation. , Moreover, this result captures the different x -dependences of the d 100 values across x ∼ 0.5. This tendency is reported for β-(Al x Ga 1– x ) 2 O 3 bulk [Note the change in slope of the “Bulk” curve in Figure a] and was explained in terms of the site preference of Al cations.…”
Section: Resultssupporting
confidence: 84%
“…The reason should be the higher stability of the chemical bonds in the Al 2 O 3 compared to HfO 2 . [ 37,38 ]…”
Section: Materials‐based Rtn Analysismentioning
confidence: 99%
“…56 The vacancy formation energy and vacancy concentration of the material have important effects on the performance of HER for materials. 57,58 Based on the above calculations, it is found that the formation of vacancies in CoP is more beneficial to HER. Therefore, we calculated the formation energy of the orthorhombic CoP (101)B surface at different Co vac and P vac formation energies of Co vacancies with different concentrations are very close.…”
Section: Hydrogen Adsorption On the Cop (101)b Surfacementioning
confidence: 94%