Vacancy Engineering of WO3-x Nanosheets for Electrocatalytic NRR Process - a First-principles Study

Physical Chemistry Chemical Physics ◽

10.1039/d1cp01874d ◽

2021 ◽

Author(s):

Linfei Luo ◽

Bojun Wang ◽

Jianwei Wang ◽

Xiaobin Niu

Keyword(s):

Surface Modification ◽

Tungsten Oxide ◽

First Principles ◽

Oxygen Vacancies ◽

Nitrogen Reduction ◽

Reduction Reactions ◽

First Principles Study ◽

Positive Effect

It has been proved experimentally that tungsten oxide (WO3) in a defective state has positive effect on nitrogen reduction reactions (NRR) owing to surface modification by adding oxygen vacancies and...

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First-principles study on Fe2B2 as efficient catalyst for nitrogen reduction reaction

Chinese Chemical Letters ◽

10.1016/j.cclet.2021.02.043 ◽

2021 ◽

Cited By ~ 1

Author(s):

Wei Song ◽

Jia Wang ◽

Ling Fu ◽

Chaozheng He ◽

Chenxu Zhao ◽

...

Keyword(s):

First Principles ◽

Reduction Reaction ◽

Efficient Catalyst ◽

Nitrogen Reduction ◽

First Principles Study

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First-Principles Study on Structural, Electronic, Elastic, Phonon, and Thermodynamic Properties of Tungsten Oxide-Based Perovskite NaWO3

Journal of Electronic Materials ◽

10.1007/s11664-021-09068-3 ◽

2021 ◽

Author(s):

C. Çoban

Keyword(s):

Thermodynamic Properties ◽

Tungsten Oxide ◽

First Principles ◽

First Principles Study

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Functionalization of two-dimensional PbTiO3 film by surface modification: a first-principles study

Applied Surface Science ◽

10.1016/j.apsusc.2021.150268 ◽

2021 ◽

pp. 150268

Author(s):

Yuanbin Xue ◽

Yao Guo ◽

Cuihuan Geng

Keyword(s):

Surface Modification ◽

First Principles ◽

Two Dimensional ◽

First Principles Study

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Oxygen vacancies induced ferromagnetic behaviors in Co3O4–: An experimental and first-principles study

Thin Solid Films ◽

10.1016/j.tsf.2018.06.022 ◽

2018 ◽

Vol 660 ◽

pp. 287-293 ◽

Cited By ~ 2

Author(s):

P. Wang ◽

C. Jin ◽

P. Li ◽

D.X. Zheng ◽

J.L. Gong ◽

...

Keyword(s):

First Principles ◽

Oxygen Vacancies ◽

First Principles Study

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Reduction in charged defects associated with oxygen vacancies in hafnia by magnesium incorporation: First-principles study

Applied Physics Letters ◽

10.1063/1.3040306 ◽

2008 ◽

Vol 93 (22) ◽

pp. 223104 ◽

Cited By ~ 19

Author(s):

Naoto Umezawa ◽

Motoyuki Sato ◽

Kenji Shiraishi

Keyword(s):

First Principles ◽

Oxygen Vacancies ◽

First Principles Study ◽

Charged Defects

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Improving the charge transfer performance of Si nanomaterial through C surface modification: A first-principles study

Current Applied Physics ◽

10.1016/j.cap.2019.04.012 ◽

2019 ◽

Vol 19 (7) ◽

pp. 817-821 ◽

Cited By ~ 1

Author(s):

Yingying Yang ◽

Xiaowan Xue ◽

Yuan Qin ◽

Hao Huang ◽

Xudong Wang ◽

...

Keyword(s):

Surface Modification ◽

Charge Transfer ◽

First Principles ◽

Transfer Performance ◽

First Principles Study

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Tritium trapping and migration mechanisms in Li2O: a first-principles study

Physical Chemistry Chemical Physics ◽

10.1039/c8cp07187j ◽

2019 ◽

Vol 21 (10) ◽

pp. 5474-5480

Author(s):

Xin Xiang ◽

Guikai Zhang ◽

Feilong Yang ◽

Tao Tang

Keyword(s):

First Principles ◽

Oxygen Vacancies ◽

First Principles Study ◽

Migration Mechanism ◽

And Migration

The tritium migration mechanism in Li2O is that the bred tritium is firstly trapped by oxygen vacancies, the tritium detrapped from oxygen vacancies subsequently forms tritium substituents, which then migrate by hopping along the lithium lattice.

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