scholarly journals Thermodynamics and defect chemistry of substitutional and interstitial cation doping in layered α-V2O5

2018 ◽  
Vol 20 (22) ◽  
pp. 15002-15006 ◽  
Author(s):  
Kit McColl ◽  
Ian Johnson ◽  
Furio Corà
Keyword(s):  
Systematic Study ◽  
First Principles ◽  
Pair Potential ◽  
Defect Chemistry ◽  
First Principles Calculations ◽  
Cation Doping ◽  
Potential Methods

A systematic study of the location and energetics of cation dopants in α-V2O5 has been conducted using pair-potential methods, supplemented by first-principles calculations.

Electronic structure modulation of NiS2 by transition metal doping for accelerating the hydrogen evolution reaction

2019 ◽  
Vol 7 (9) ◽  
pp. 4971-4976 ◽  
Author(s):  
Tongtong Wang ◽  
Xiaosong Guo ◽  
Jingyan Zhang ◽  
Wen Xiao ◽  
Pinxian Xi ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Catalytic Activity ◽  
Transition Metal ◽  
Hydrogen Evolution Reaction ◽  
Systematic Study ◽  
First Principles ◽  
Transition Metal Doping ◽  
First Principles Calculations ◽  
Structure Modulation ◽  
Metal Doped

We give a systematic study of the HER catalytic activity of transition metal doped NiS2 by first principles calculations and experiments.

Surface defect chemistry of Y-substituted and hydrated BaZrO3 with subsurface space-charge regions

2016 ◽  
Vol 4 (19) ◽  
pp. 7437-7444 ◽  
Author(s):  
Jonathan M. Polfus ◽  
Tor S. Bjørheim ◽  
Truls Norby ◽  
Rune Bredesen
Keyword(s):  
Surface Layer ◽  
Space Charge ◽  
Space Charge Region ◽  
First Principles ◽  
Surface Defect ◽  
Surface Defects ◽  
Defect Chemistry ◽  
First Principles Calculations ◽  
Proton Conducting ◽  
Charged Species

First-principles calculations were utilized to elucidate the complete defect equilibria of surfaces of proton conducting BaZrO3, encompassing charged species adsorbed to the surface, defects in the surface layer as well as in the subsurface space-charge region and bulk.

Bulk properties and transport mechanisms of a solid state antiperovskite Li-ion conductor Li3OCl: insights from first principles calculations

2018 ◽  
Vol 6 (3) ◽  
pp. 1150-1160 ◽  
Author(s):  
Musheng Wu ◽  
Bo Xu ◽  
Xueling Lei ◽  
Kelvin Huang ◽  
Chuying Ouyang
Keyword(s):  
Solid State ◽  
Systematic Study ◽  
First Principles ◽  
First Principles Calculations ◽  
Transport Mechanisms ◽  
Bulk Properties ◽  
Ion Conductor ◽  
Fast Ion Conductor ◽  
Li Ion ◽  
Fast Ion

Systematic study on bulk properties, defect chemistry and Li-ion transport mechanisms of a Li3OCl fast-ion conductor.

A systematic study of the surface structures and energetics of CH3NO2 surfaces by first-principles calculations

2019 ◽  
Vol 25 (6) ◽  
Author(s):  
Mi Zhong ◽  
Han Qin ◽  
Qi-Jun Liu ◽  
Cheng-Lu Jiang ◽  
Feng Zhao ◽  
...  
Keyword(s):  
Systematic Study ◽  
First Principles ◽  
Surface Structures ◽  
First Principles Calculations

Tuning metal oxide defect chemistry by thermochemical quenching

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.

Defect chemistry of a BaZrO3 Σ3 (111) grain boundary by first principles calculations and space–charge theory

2012 ◽  
Vol 14 (35) ◽  
pp. 12339 ◽  
Author(s):  
Jonathan M. Polfus ◽  
Kazuaki Toyoura ◽  
Fumiyasu Oba ◽  
Isao Tanaka ◽  
Reidar Haugsrud
Keyword(s):  
Grain Boundary ◽  
Space Charge ◽  
First Principles ◽  
Defect Chemistry ◽  
First Principles Calculations

Single Pt atom supported on penta-graphene as an efficient catalyst for CO oxidation

2019 ◽  
Vol 21 (23) ◽  
pp. 12201-12208 ◽  
Author(s):  
Ranganathan Krishnan ◽  
Shiuan-Yau Wu ◽  
Hsin-Tsung Chen
Keyword(s):  
Catalytic Activity ◽  
Co Oxidation ◽  
Systematic Study ◽  
First Principles ◽  
Single Atom ◽  
First Principles Calculations ◽  
Efficient Catalyst ◽  
Spin Polarized ◽  
Novel Strategy

We performed a systematic study of CO oxidation on a single Pt atom supported on penta-graphene (Pt/PG) by utilizing spin-polarized first-principles calculations. The results manifested that Pt/PG, as a single-atom catalyst, exhibited excellent catalytic activity toward CO oxidation and provided a novel strategy for the design of single-atom catalysts based on penta-graphene.

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