Theoretical investigation of metal oxides for SO 2 capture through first‐principles calculations

Properties of Metal Oxides: Insights from First Principles Calculations

Chemically Deposited Nanocrystalline Metal Oxide Thin Films ◽

10.1007/978-3-030-68462-4_4 ◽

2021 ◽

pp. 85-97

Author(s):

Assa Aravindh Sasikala Devi ◽

D. Murali

Keyword(s):

Metal Oxides ◽

First Principles ◽

First Principles Calculations

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Tuning metal oxide defect chemistry by thermochemical quenching

Physical Chemistry Chemical Physics ◽

10.1039/c9cp06660h ◽

2020 ◽

Vol 22 (11) ◽

pp. 6308-6317

Author(s):

Shehab Shousha ◽

Sarah Khalil ◽

Mostafa Youssef

Keyword(s):

Low Temperature ◽

Metal Oxide ◽

Metal Oxides ◽

First Principles ◽

Growth Conditions ◽

Defect Chemistry ◽

First Principles Calculations

Based on first-principles calculations, we show how to tune the low temperature defect chemistry of metal oxides by varying growth conditions.

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First principles calculations of optical properties for oxygen vacancies in binary metal oxides

The Journal of Chemical Physics ◽

10.1063/1.5078682 ◽

2019 ◽

Vol 150 (4) ◽

pp. 044702 ◽

Cited By ~ 8

Author(s):

Jack Strand ◽

Sergey K. Chulkov ◽

Matthew B. Watkins ◽

Alexander L. Shluger

Keyword(s):

Optical Properties ◽

Metal Oxides ◽

First Principles ◽

Oxygen Vacancies ◽

First Principles Calculations ◽

Binary Metal ◽

Binary Metal Oxides

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First-Principles Calculations on Defect Chemistry in Layered Lithium Transition-Metal Oxides

ECS Meeting Abstracts ◽

10.1149/ma2012-02/8/630 ◽

2012 ◽

Keyword(s):

Transition Metal ◽

Metal Oxides ◽

Transition Metal Oxides ◽

First Principles ◽

Defect Chemistry ◽

First Principles Calculations

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Theoretical investigation on graphene-supported single-atom catalysts for electrochemical CO2 reduction

Catalysis Science & Technology ◽

10.1039/d0cy01870h ◽

2020 ◽

Vol 10 (24) ◽

pp. 8465-8472

Author(s):

Xiting Wang ◽

Huan Niu ◽

Yuanshuang Liu ◽

Chen Shao ◽

John Robertson ◽

...

Keyword(s):

Graphene Sheet ◽

Theoretical Investigation ◽

First Principles ◽

Co2 Reduction ◽

Single Atom ◽

First Principles Calculations ◽

Electrochemical Co2 Reduction

TM atoms supported on the graphene sheet (TM@Grs) as promising CO2 catalysts were investigated by first-principles calculations. Cr-, Co- and Rh@Grs show remarkable performance with the low limiting potentials for CO2RR.

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Calibrating transition-metal energy levels and oxygen bands in first-principles calculations: Accurate prediction of redox potentials and charge transfer in lithium transition-metal oxides

Physical Review B ◽

10.1103/physrevb.92.115118 ◽

2015 ◽

Vol 92 (11) ◽

Cited By ~ 80

Author(s):

Dong-Hwa Seo ◽

Alexander Urban ◽

Gerbrand Ceder

Keyword(s):

Charge Transfer ◽

Transition Metal ◽

Metal Oxides ◽

Transition Metal Oxides ◽

First Principles ◽

Energy Levels ◽

Accurate Prediction ◽

Redox Potentials ◽

First Principles Calculations

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Revealing well-defined cluster-supported bi-atom catalysts for enhanced CO2 Electroreduction: A theoretical investigation

Physical Chemistry Chemical Physics ◽

10.1039/d1cp03854k ◽

2021 ◽

Author(s):

Huong Thi Diem Bui ◽

Viet Q. Bui ◽

Seong-Gon Kim ◽

Yoshiyuki Kawazoe ◽

Hyoyoung Lee

Keyword(s):

High Activity ◽

Theoretical Investigation ◽

First Principles ◽

High Performance ◽

Reduction Reaction ◽

First Principles Calculations ◽

Co2 Electroreduction

It remains a great challenge to explore high-performance electrocatalysts for CO2 reduction reaction (CO2RR) with high activity and selectivity. Herein, we employ first principles calculations to systematically investigate an emerging...

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Theoretical investigation of the properties of nanostructured semiconducting systems with monte carlo simulations and first principles calculations

10.12681/eadd/16129 ◽

2005 ◽

Author(s):

Γεώργιος Χατζησάββας

Keyword(s):

Monte Carlo ◽

Monte Carlo Simulations ◽

Theoretical Investigation ◽

First Principles ◽

First Principles Calculations

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First principles calculations of oxygen vacancy-ordering effects in resistance change memory materials incorporating binary transition metal oxides

Journal of Materials Science ◽

10.1007/s10853-012-6638-1 ◽

2012 ◽

Vol 47 (21) ◽

pp. 7498-7514 ◽

Cited By ~ 69

Author(s):

Blanka Magyari-Köpe ◽

Seong Geon Park ◽

Hyung-Dong Lee ◽

Yoshio Nishi

Keyword(s):

Transition Metal ◽

Oxygen Vacancy ◽

Metal Oxides ◽

Transition Metal Oxides ◽

First Principles ◽

First Principles Calculations ◽

Resistance Change ◽

Ordering Effects ◽

Vacancy Ordering ◽

Change Memory

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Defect Dependence of Positron Lifetimes in Oxide Superconductors

MRS Proceedings ◽

10.1557/proc-209-765 ◽

1990 ◽

Vol 209 ◽

Author(s):

P.A. Sterne ◽

J.C. O'Brien ◽

R.H. Howell ◽

J.H. Kaisert

Keyword(s):

Oxygen Vacancy ◽

Metal Oxides ◽

Temperature Dependence ◽

First Principles ◽

Oxide Superconductors ◽

Lifetime Data ◽

First Principles Calculations ◽

Vacancy Defects ◽

Metal Vacancy ◽

Positron Lifetimes

ABSTRACTFirst principles calculations of the positron lifetimes are used to interpret experimental lifetime data for Ba1-xKxBiO3. The observed lifetimes are found to be very sensitive to the presence of defects in the sample. The temperature dependence of the lifetime and the change in lifetime with sample aging are both attributed to defects. The qualitative differences between metal vacancy defects and oxygen vacancy defects in metal oxides are also discussed.

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