First Principles Study of Adsorption and Reaction of CO on SrTiO 3 (100) Surface: the Role of Surface Oxygen Vacancies

Chinese Physics Letters ◽

10.1088/0256-307x/27/1/017101 ◽

2010 ◽

Vol 27 (1) ◽

pp. 017101 ◽

Author(s):

Yun Jiang-Ni ◽

Zhang Zhi-Yong ◽

Yan Jun-Feng ◽

Zhang Fu-Chun

Keyword(s):

First Principles ◽

Oxygen Vacancies ◽

Surface Oxygen ◽

First Principles Study

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First principles study of CO oxidation on TiO2(110): The role of surface oxygen vacancies

The Journal of Chemical Physics ◽

10.1063/1.1636725 ◽

2004 ◽

Vol 120 (9) ◽

pp. 4512-4516 ◽

Author(s):

Xueyuan Wu ◽

Annabella Selloni ◽

Saroj K. Nayak

Keyword(s):

Co Oxidation ◽

First Principles ◽

Oxygen Vacancies ◽

Surface Oxygen ◽

First Principles Study

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First-principles study of bulk and surface oxygen vacancies in SrTiO3 crystal

The European Physical Journal B ◽

10.1140/epjb/e2009-00339-4 ◽

2009 ◽

Vol 72 (1) ◽

pp. 53-57 ◽

Author(s):

V. E. Alexandrov ◽

E. A. Kotomin ◽

J. Maier ◽

R. A. Evarestov

Keyword(s):

First Principles ◽

Oxygen Vacancies ◽

Surface Oxygen ◽

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 ◽

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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On the Role of Ti(IV) as a Lewis Acid in the Chemistry of Titanium Zeolites: Formation, Structure, Reactivity, and Aging of Ti−Peroxo Oxidizing Intermediates. A First Principles Study

The Journal of Physical Chemistry B ◽

10.1021/jp065494m ◽

2006 ◽

Vol 110 (43) ◽

pp. 21651-21661 ◽

Author(s):

Eleonora Spanó ◽

Gloria Tabacchi ◽

Aldo Gamba ◽

Ettore Fois

Keyword(s):

First Principles ◽

First Principles Study

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First-Principles Study of ABO3: Role of the B–O Coulomb Repulsions for Ferroelectricity and Piezoelectricity

Ferroelectrics - Characterization and Modeling ◽

10.5772/17487 ◽

2011 ◽

Author(s):

Kaoru Miura

Keyword(s):

First Principles ◽

First Principles Study

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Role of heteroatoms in the adsorption of thiazole on Cu (1 1 1) surface: First principles study

Corrosion Science ◽

10.1016/j.corsci.2018.12.014 ◽

2019 ◽

Vol 148 ◽

pp. 171-177 ◽

Author(s):

Junwei Mao ◽

Xiaohong He ◽

Yongming Tang

Keyword(s):

First Principles ◽

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 ◽

Author(s):

Naoto Umezawa ◽

Motoyuki Sato ◽

Kenji Shiraishi

Keyword(s):

First Principles ◽

Oxygen Vacancies ◽

First Principles Study ◽

Charged Defects

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Total oxidation of propene at low temperature over Co3O4–CeO2 mixed oxides: Role of surface oxygen vacancies and bulk oxygen mobility in the catalytic activity

Applied Catalysis A General ◽

10.1016/j.apcata.2008.05.038 ◽

2008 ◽

Vol 347 (1) ◽

pp. 81-88 ◽

Author(s):

L.F. Liotta ◽

M. Ousmane ◽

G. Di Carlo ◽

G. Pantaleo ◽

G. Deganello ◽

...

Keyword(s):

Catalytic Activity ◽

Low Temperature ◽

Oxygen Vacancies ◽

Mixed Oxides ◽

Surface Oxygen ◽

Oxygen Mobility ◽

Total Oxidation ◽

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First principles study of reactions in alucone growth: the role of the organic precursor

Dalton Transactions ◽

10.1039/d0dt01376e ◽

2020 ◽

Vol 49 (25) ◽

pp. 8710-8721

Author(s):

Arbresha Muriqi ◽

Michael Nolan

Keyword(s):

Molecular Mechanism ◽

First Principles ◽

Organic Precursor ◽

First Principles Study ◽

Inorganic Thin Films ◽

Aluminium Alkoxides

First principles investigation of the molecular mechanism of the growth of hybrid organic–inorganic thin films of aluminium alkoxides, known as “alucones”.

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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 ◽

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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