Stable reconstruction of the (110) surface and its role in pseudocapacitance of rutile-like RuO2

Zakaryan, Hayk A.; Kvashnin, Alexander G.; Oganov, Artem R.

doi:10.1038/s41598-017-10331-z

Cited by 33 publications

(29 citation statements)

References 56 publications

(97 reference statements)

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“…We name the predicted reconstructions using the stoichiometry difference between the whole structure and substrate. This nomenclature is standard and was used in a number of previous works 42,43 . Four stable reconstructions were predicted, Cl 6 -( × ), Cl 4 -(1 × 1), NaCl-(1 × 1), and Na 2 -(1 × 1), of which only one has both sodium and chlorine in its surface composition, while the rest of them have either pure chlorine or pure sodium surfaces (Fig.…”

Section: Resultsmentioning

confidence: 99%

Novel Unexpected Reconstructions of (100) and (111) Surfaces of NaCl: Theoretical Prediction

Kvashnin

Oganov

2019

Sci Rep

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We have predicted stable reconstructions of the (100) and (111) surfaces of NaCl using the global optimization algorithm USPEX. Several new reconstructions, together with the previously reported ones, are found. For the cleaved bare (100) surface, pure Na and pure Cl are the only stable surface phases. Our study of the (111) surface shows that a newly predicted Na3Cl-(1 × 1) reconstruction is thermodynamically stable in a wide range of chlorine chemical potentials. It has a sawtooth-like profile where each facet reproduces the (100) surface of rock-salt NaCl, hinting on the preferred growth of the (100) surface. We used Bader charge analysis to explain the preferable formation of this sawtooth-like Na3Cl-(1 × 1) reconstruction of the (111) surface of NaCl. We find that at a very high chemical potential of Na, the polar (and normally absent) (111) surface becomes part of the equilibrium crystal morphology. At both very high and very low chemical potentials of Cl, we predict a large decrease of surface energy and fracture toughness (the Rehbinder effect).

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Section: Resultsmentioning

confidence: 99%

Novel Unexpected Reconstructions of (100) and (111) Surfaces of NaCl: Theoretical Prediction

Kvashnin

Oganov

2019

Sci Rep

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“…The structure of β-NiOOH [53], an active component of the highly active catalyst for water oxidation, was fully established thanks to CSP. Likewise, a newly predicted reconstruction of the (110) surface of rutile-type RuO2 [54] has explained the extraordinary pseudocapacitance of RuO2 and established that it is partly due to a surface redox reaction. A Li7Ge3 phase was firstly proposed in a CSP study [55], and the structure was later observed in experiments [56].…”

Section: [H1] Introductionmentioning

confidence: 94%

Structure prediction drives materials discovery

et al. 2019

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Progress in the discovery of new materials has been accelerated by the development of reliable quantum-mechanical approaches to crystal structure prediction. The properties of a material depend very sensitively on its structure, therefore structure prediction is the key to computational materials discovery. Structure prediction was considered to be a formidable problem, but the development of new computational tools has allowed the structures of many new and increasingly complex materials to be anticipated. These widely applicable methods, based on global optimisation and relying on little or no empirical knowledge, have been used to study crystalline structures, point defects, surfaces and interfaces. In this Review we discuss structure prediction methods, examining their potential for the study of different materials systems, and present examples of computationally-driven discoveries of new materials -including superhard materials, superconductors and organic materials -that will enable new technologies. Advances in firstprinciple structure predictions also lead to a better understanding of physical and chemical phenomena in materials.

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“…Orientations that were considered in this step are β-Ga2O3 (312), (11 1 ), (312), (51 2 ), (110), and (310) and θ-Al2O3 (51 2 ). USPEX calculations have been already calculated in step (c) for θ-Al2O3 (51 2 ) and has an Esurf higher than a competing surface, thus no additional calculation is necessary on this orientation that is known to be inaccessible.…”

Section: Gamentioning

confidence: 99%

Surface Oxygen Vacancy Formation Energy Calculations in 34 Orientations of β-Ga₂O₃ and θ-Al₂O₃

et al. 2020

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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 algorithm (GA) for promising orientations is proposed and demonstrated using 34 orientations of β-Ga2O3 and θ-Al2O3. Seven and six terminations considered experimentally accessible are found for β-Ga2O3 and θ-Al2O3, respectively, where the highest surface energy was roughly twice of the lowest. The lowest surface O vacancy formation energy (EOvac) in an accessible surface is 3.04 and 5.46 eV in the ( 101) and ( 201 ) terminations for β-Ga2O3 and θ-Al2O3, respectively, where the decrease in EOvac from the most stable surface is 1.32 and 1.11 eV, respectively. The EOvac in accessible surfaces showed a good correlation with descriptors of the local coordination environment, suggesting that exploiting surface O in an unfavorable environment in an accessible termination would enhance O vacancy-related catalyst performance even in materials that do not show reactivity on the most stable surface.

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Stable reconstruction of the (110) surface and its role in pseudocapacitance of rutile-like RuO2

Cited by 33 publications

References 56 publications

Novel Unexpected Reconstructions of (100) and (111) Surfaces of NaCl: Theoretical Prediction

Novel Unexpected Reconstructions of (100) and (111) Surfaces of NaCl: Theoretical Prediction

Structure prediction drives materials discovery

Surface Oxygen Vacancy Formation Energy Calculations in 34 Orientations of β-Ga₂O₃ and θ-Al₂O₃

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Stable reconstruction of the (110) surface and its role in pseudocapacitance of rutile-like RuO2

Cited by 33 publications

References 56 publications

Novel Unexpected Reconstructions of (100) and (111) Surfaces of NaCl: Theoretical Prediction

Novel Unexpected Reconstructions of (100) and (111) Surfaces of NaCl: Theoretical Prediction

Structure prediction drives materials discovery

Surface Oxygen Vacancy Formation Energy Calculations in 34 Orientations of β-Ga2O3 and θ-Al2O3

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Product

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Surface Oxygen Vacancy Formation Energy Calculations in 34 Orientations of β-Ga₂O₃ and θ-Al₂O₃