Unveiling the Synergy of O‐Vacancy and Heterostructure over MoO 3‐ x /MXene for N 2 Electroreduction to NH 3

We investigated the nitridation of reduced BaTiO3, BaTiO2.60H0.08, corresponding to an oxyhydride with a large concentration of O defects (>10%). The material is readily nitrided under flowing N2 gas at temperatures between 400 and 450 °C to yield oxynitrides BaTiO2.6Nx (x = 0.2−0.22) with a slightly tetragonally distorted perovskite structure, a ≈ 4.01 and c ≈ 4.02 Å, and Ti partially remaining in the oxidation state III. The tetragonal structure was confirmed from Raman spectroscopy. 14N MAS NMR spectroscopy shows a single resonance at 270 ppm, which is typical for perovskite transition metal oxynitrides. However, largely different signal intensity for materials with very similar N content suggests N/O/vacancy ordering when prolonging nitridation times to hours. Diffuse reflectance UV-VIS spectroscopy shows a reduction of the intrinsic band gap to 2.4–2.45 eV compared to BaTiO3 (~3.2 eV). Mott-Schottky measurements confirm n-type conductivity and reveal a slight negative shift of the conduction band edge from –0.59 V (BaTiO3) to ~–0.65 eV.

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Coupling of Ru and O‐Vacancy on 2D Mo‐Based Electrocatalyst Via a Solid‐Phase Interface Reaction Strategy for Hydrogen Evolution Reaction

Advanced Energy Materials ◽

10.1002/aenm.202100141 ◽

2021 ◽

pp. 2100141

Author(s):

Jialin Cai ◽

Jie Ding ◽

Donghui Wei ◽

Xin Xie ◽

Baojun Li ◽

...

Keyword(s):

Hydrogen Evolution ◽

Hydrogen Evolution Reaction ◽

Solid Phase ◽

Phase Interface ◽

Interface Reaction ◽

O Vacancy

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“Bi–O” vacancy-pairs induced photochromic behavior in Bi2WO6 ultrathin nanosheets

Solar Energy Materials and Solar Cells ◽

10.1016/j.solmat.2021.110988 ◽

2021 ◽

Vol 223 ◽

pp. 110988

Author(s):

Pan Zhang ◽

Yuanyuan Cui ◽

Yongji Yao ◽

Wei Wei ◽

Yuanyuan Sun ◽

...

Keyword(s):

Photochromic Behavior ◽

Ultrathin Nanosheets ◽

O Vacancy

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Anchoring Sites for Initial Au Nucleation on CeO2{111}: O Vacancy versus Ce Vacancy

The Journal of Physical Chemistry C ◽

10.1021/jp810093a ◽

2009 ◽

Vol 113 (16) ◽

pp. 6411-6417 ◽

Cited By ~ 66

Author(s):

Changjun Zhang ◽

Angelos Michaelides ◽

David A. King ◽

Stephen J. Jenkins

Keyword(s):

Vacancy Versus ◽

O Vacancy

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Visible light stimulating dual-wavelength emission and O vacancy involved energy transfer behavior in luminescence for coaxial nanocable arrays

Journal of Applied Physics ◽

10.1063/1.4883378 ◽

2014 ◽

Vol 115 (22) ◽

pp. 224308 ◽

Cited By ~ 3

Author(s):

Lei Yang ◽

Jiazhang Dong ◽

Zhongcheng Jiang ◽

Anlian Pan ◽

Xiujuan Zhuang

Keyword(s):

Energy Transfer ◽

Visible Light ◽

Dual Wavelength ◽

Transfer Behavior ◽

Wavelength Emission ◽

O Vacancy

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Preferential location of zirconium dopants in cerium dioxide nanoparticles and the effects of doping on their reducibility: a DFT study

Physical Chemistry Chemical Physics ◽

10.1039/d0cp05456a ◽

2020 ◽

Vol 22 (45) ◽

pp. 26568-26582

Author(s):

Iskra Z. Koleva ◽

Hristiyan A. Aleksandrov ◽

Konstantin M. Neyman ◽

Georgi N. Vayssilov

Keyword(s):

Cerium Dioxide ◽

Dft Study ◽

Vacancy Formation ◽

Ceria Nanoparticles ◽

Zirconium Doping ◽

Mixed Nanoparticles ◽

O Vacancy ◽

Preferential Location

Zirconium doping dramatically facilitates O vacancy formation in ceria nanoparticles not only at the surface but also in four-coordinated inner O positions, which enhances O mobility. In mixed nanoparticles zirconium tends to occupy inner sites.

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Ab initiocalculations for the neutral and charged O vacancy in sapphire

Physical Review B ◽

10.1103/physrevb.56.7277 ◽

1997 ◽

Vol 56 (12) ◽

pp. 7277-7284 ◽

Cited By ~ 45

Author(s):

Yong-Nain Xu ◽

Zhong-Quan Gu ◽

Xue-Fu Zhong ◽

W. Y. Ching

Keyword(s):

O Vacancy

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Ab Initio Studies of Nb Doping Effect on the Formation and Diffusion of Oxygen Vacancy and Ti Interstitial in Rutile TiO2

Advanced Materials Research ◽

10.4028/www.scientific.net/amr.304.142 ◽

2011 ◽

Vol 304 ◽

pp. 142-147 ◽

Cited By ~ 1

Author(s):

Xu Wang ◽

Fu He Wang

Keyword(s):

Activation Energy ◽

Oxygen Vacancy ◽

Density Functional Calculations ◽

Density Functional ◽

Formation Energy ◽

Suppressive Effect ◽

Nb Doping ◽

O Vacancy ◽

And Migration ◽

And Diffusion

The effect of Nb doping on the formation and diffusion of O vacancies and interstitial Ti in rutile TiO2 are studied by the use of ab initio density-functional calculations. Our calculation showed that the activation energy for the diffusion of O vacancy with Nb doping is higher than that of pure. That owing to suppressive effect of Nb doping on the formation of O vacancy. Different from the effect of Nb doping on O vacancy, both of the formation energy and migration barrier of interstitial Ti increase with the Nb doping. Our calculated results may be one of the reasons why Nb doping can improve oxidation resistance of γ-TiAl.

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