Structure and stability of NaTaO3(001) and KTaO3(001) surfaces

Zhao, Xunhua; Selloni, Annabella

doi:10.1103/physrevmaterials.3.015801

Title: Structure and stability of NaTaO₃(001) and KTaO₃(001) surfaces

Journal Article · Wed Jan 02 00:00:00 EST 2019 · Physical Review Materials

DOI:https://doi.org/10.1103/physrevmaterials.3.015801· OSTI ID:1544138

Zhao, Xunhua ^[1]; Selloni, Annabella ^[1]

Princeton Univ., NJ (United States)

In this work, we carried out first-principles slab calculations to investigate the structure, energetics, and electronic properties of the majority (001) surfaces of NaTaO₃ (NTO), a perovskite oxide with excellent photocatalytic properties, and KTaO₃ (KTO), a closely related but somewhat less active compound. Being polar, NTO(001) and KTO (001) require charge compensation to be stabilized.We examine a number of possible structural models for these surfaces by comparing their formation energies to those of the pure NaO/KO and TaO₂ terminations. Our results show that a “cation-exchange” reconstruction is energetically most favorable for NTO(001) under vacuum conditions, whereas for KTO(001) this reconstruction competes with a “striped” phase with equally exposed KO and TaO₂ terraces actually observed in recent experiments. NTO is found to exhibit enhanced structural flexibility and more effective charge compensation in comparison to KTO, which is attributed to the significantly smaller size of Na⁺ relative to K⁺. Upon exposure to water, a (2 × 1) hydroxylated structure is by far most favorable for both NTO and KTO. This structure can thus provide a basis for the mechanistic understanding of photocatalytic processes on NTO and KTO surfaces.

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Research Organization:: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division; USDOE

Grant/Contract Number:: SC0007347; AC02-05CH11231

OSTI ID:: 1544138

Alternate ID(s):: OSTI ID: 1489309

Journal Information:: Physical Review Materials, Vol. 3, Issue 1; ISSN 2475-9953

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 15 works

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