Thermodynamic Stabilities of Perfect and Vacancy-Defected 
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 (001) Surfaces From First-Principles Analyses

Jiang, Yan; Shi, Yanli; Xiang, Xinxin; Qi, Jianqi; Han, Yong; Liao, Zhijun; Lu, Tiecheng

doi:10.1103/physrevapplied.11.054088

Cited by 11 publications

(8 citation statements)

References 64 publications

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“…The surface energies are usually reported either as a function of the chemical potential of oxygen for selected values of the chemical potential of one metallic species or in a 2D plot where the most stable termination is plotted as a function of two chemical potentials. Herein, we follow the approach of Jiang et al, 59 plotting the surface with the lowest surface energy in a ternary plot to show explicitly the dependence on each chemical potential.…”

Section: ■ Resultsmentioning

confidence: 99%

CuFeO₂–Water Interface under Illumination: Structural, Electronic, and Catalytic Implications for the Hydrogen Evolution Reaction

et al. 2021

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CuFeO 2 is a p-type semiconductor that has been recently identified as a promising photocathode material for photoelectrochemical water splitting. CuFeO 2 can absorb solar light and promote the hydrogen evolution reaction (HER), even though the photocurrents achieved so far are still well below the theoretical upper limit. While several experimental and theoretical works have provided a detailed characterization of the bulk properties of this material, surfaces have been largely unexplored. In this work, we perform firstprinciples simulations based on DFT to investigate the structure, electronic properties, and thermodynamic stability of CuFeO 2 surfaces both in vacuum and in an electrochemical environment. To estimate the alignment of the band edges on the electrochemical scale, we perform ab initio molecular dynamics in explicit water, unraveling the structure of the solid/liquid interface for various surface terminations. We consider the system both in the dark and under illumination, showing that light absorption can induce partial reduction of the surface, giving rise to states in the gap that can pin the Fermi level, in agreement with recent measurements. Using the free energy of adsorption of atomic hydrogen as a descriptor of the catalytic activity for the HER, we show that hydride species formed at oxygen vacancies can be highly active and could therefore be an intermediate of reaction.

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Section: ■ Resultsmentioning

confidence: 99%

CuFeO₂–Water Interface under Illumination: Structural, Electronic, and Catalytic Implications for the Hydrogen Evolution Reaction

et al. 2021

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“…According to the theoretical work, the previous study mainly focused on the internal and surface structure of the Li 2 TiO 3 crystal. Azuma et al determined that the most stable surface of the Li 2 TiO 3 crystal is the Li-terminated (001) surface through calculations and STM observations. , Moreover, the 1/3 Li-terminated (001) surface obtained by Jiang et al through first-principles calculations was consistent with the observations of STM . Fang et al found by DFT calculations that the Si-doped Li 2 TiO 3 surface promoted the formation of T 2 O (Tritium oxide) .…”

Section: Introductionmentioning

confidence: 63%

“…16,17 Moreover, the 1/3 Literminated (001) surface obtained by Jiang et al through firstprinciples calculations was consistent with the observations of STM. 18 Fang et al found by DFT calculations that the Sidoped Li 2 TiO 3 surface promoted the formation of T 2 O (Tritium oxide). 19 In addition, there are theoretical research studies on Li defects, 20 the diffusion of Li atom 21 and tritium atom 22,23 in the Li 2 TiO 3 crystal.…”

Section: Introductionmentioning

confidence: 99%

Trapping Hydrogen Atoms in Vacancies of Li₂TiO₃ Crystal: A First-Principles Study

Wang

et al. 2022

ACS Omega

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The hydrogen atom capacity in the vacancies of the Li 2 TiO 3 crystal is systematically studied by the first-principles method to evaluate its tritium release performance as a solid breeder material in nuclear fusion reactors. The adsorption process of adding hydrogen atoms one by one in the vacancy are investigated to find the possible adsorption sites of the hydrogen atoms in the vacancy. The charge transfer and density of states analysis are performed to reveal the form of a hydrogen–hydrogen dimer in the vacancy. Also, the trapping energy and formation energy are defined and calculated to determine the hydrogen atom capacity of the system. According to the simulations, the Ti vacancies have the strongest hydrogen atom capacity followed by Li vacancies, and O vacancies are the weakest. The influence of hydrostatic pressure on the hydrogen atom capacity is also investigated. Our results reveal the hydrogen capacity of vacancies in the Li 2 TiO 3 crystal from the atomic scale, which also provide a theoretical guide to the related tritium release experiments.

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“…Thus the minimum value of m i is where the i atom leaves the FeVSb bulk structure, and the maximum value is obtained when this atom is crystallized in its bulk structure. changes are obtained from the following relationships [34][35][36]:…”

Section: Thermodynamic Phase Diagrammentioning

confidence: 99%

Archives of Metallurgy and Materials

2022

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Mechanical, electronic, thermodynamic phase diagram and optical properties of the FeVSb half-heusler have been studied based on the density functional theory (DFT) framework. Studies have shown that this structure in the MgAgAs-type phase has static and dynamic mechanical stability with high thermodynamic phase consistency. electronic calculations showed that this compound is a p-type semiconductor with an indirect energy gap of 0.39 eV. This compound's optical response occurs in the infrared, visible regions, and at higher energies its dielectric sign is negative. The plasmon oscillations have occurred in 20 eV, and its refraction index shifts to zero in 18 eV.

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Thermodynamic Stabilities of Perfect and Vacancy-Defected Li2TiO3 (001) Surfaces From First-Principles Analyses

Cited by 11 publications

References 64 publications

CuFeO₂–Water Interface under Illumination: Structural, Electronic, and Catalytic Implications for the Hydrogen Evolution Reaction

CuFeO₂–Water Interface under Illumination: Structural, Electronic, and Catalytic Implications for the Hydrogen Evolution Reaction

Trapping Hydrogen Atoms in Vacancies of Li₂TiO₃ Crystal: A First-Principles Study

Archives of Metallurgy and Materials

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Thermodynamic Stabilities of Perfect and Vacancy-Defected Li2TiO3 (001) Surfaces From First-Principles Analyses

Cited by 11 publications

References 64 publications

CuFeO2–Water Interface under Illumination: Structural, Electronic, and Catalytic Implications for the Hydrogen Evolution Reaction

CuFeO2–Water Interface under Illumination: Structural, Electronic, and Catalytic Implications for the Hydrogen Evolution Reaction

Trapping Hydrogen Atoms in Vacancies of Li2TiO3 Crystal: A First-Principles Study

Archives of Metallurgy and Materials

Contact Info

Product

Resources

About

CuFeO₂–Water Interface under Illumination: Structural, Electronic, and Catalytic Implications for the Hydrogen Evolution Reaction

CuFeO₂–Water Interface under Illumination: Structural, Electronic, and Catalytic Implications for the Hydrogen Evolution Reaction

Trapping Hydrogen Atoms in Vacancies of Li₂TiO₃ Crystal: A First-Principles Study