The effect of substitutional doping on Cu vacancy formation in Cu2O(111): A density functional theory study

2021 ◽  
Author(s):  
Ellaine Rose A. Beronio ◽  
Ivy R. Colambo ◽  
Allan Abraham Bustria Padama
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Density Functional ◽  
Vacancy Formation ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Substitutional Doping

Using density functional theory (DFT) calculations, we examine the effect of substitutional doping on the formation of Cu vacancies in Cu2O(111). Upon replacing coordinatively-unsaturated O with other elements (N, F,...

Nitrogen induced phosphorene formation on the boron phosphide (111) surface: a density functional theory study

RSC Advances ◽  
2016 ◽  
Vol 6 (110) ◽  
pp. 108621-108626 ◽  
Author(s):  
J. Guerrero-Sánchez ◽  
M. Lopez-Fuentes ◽  
F. Sánchez-Ochoa ◽  
Noboru Takeuchi ◽  
Gregorio H. Cocoletzi
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Boron Phosphide

Nitrogen induced phosphorene formation on top of the BP (111) surface is investigated using periodic density functional theory (DFT) calculations.

Catalytic polymerization of naphthalene by HF/BF3 super acid: an ab initio density functional theory study

2018 ◽  
Vol 20 (36) ◽  
pp. 23311-23319 ◽  
Author(s):  
Po-Yu Yang ◽  
Hsing-Yin Chen ◽  
Shin-Pon Ju ◽  
Chia-Lin Chang ◽  
Gao-Shee Leu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Reaction Mechanism ◽  
Dft Calculations ◽  
Ab Initio ◽  
Density Functional ◽  
Catalytic Polymerization ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Detailed Reaction Mechanism ◽  
Super Acid

The detailed reaction mechanism of naphthalene catalytic polymerization by HF/BF3 has been investigated by DFT calculations and the directionality of the naphthalene-derived mesophase molecule has been explained.

Oxygen reduction reaction mechanism on P, N co-doped graphene: a density functional theory study

2019 ◽  
Vol 43 (48) ◽  
pp. 19308-19317 ◽  
Author(s):  
Zhao Liang ◽  
Chao Liu ◽  
Mingwei Chen ◽  
Xiaopeng Qi ◽  
Pramod Kumar U. ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Catalytic Activity ◽  
Reaction Mechanism ◽  
Dft Calculations ◽  
Density Functional ◽  
Reduction Reaction ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Doped Graphene ◽  
Co Doped

DFT calculations confirmed that the P–N coupled site changed the ORR pathway and improved the catalytic activity compared with single doping.

Effect of point defects on acetylene hydrogenation reaction over Ni(111) surface: a density functional theory study

2021 ◽  
Author(s):  
Pan Yin ◽  
Yao Jie ◽  
Xiao-Jie Zhao ◽  
Yu-Liang Feng ◽  
Tao Sun ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Point Defects ◽  
Density Functional ◽  
Hydrogenation Reaction ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Acetylene Hydrogenation

Density functional theory (DFT) calculations are carried out to investigate the effect of point defects on acetylene hydrogenation reaction over Ni(111) surface with three different defect concentrations (DC = 0.0500, 0.0625, and 0.0833), compared with the perfect Ni(111) surface.

scholarly journals Palladium-catalysed methoxycarbonylation of ethene with bidentate diphosphine ligands: a density functional theory study

2020 ◽  
Vol 22 (42) ◽  
pp. 24330-24336
Author(s):  
Shahbaz Ahmad ◽  
L. Ellis Crawford ◽  
Michael Bühl
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Density Functional ◽  
Diphosphine Ligands ◽  
Density Functional Theory Study ◽  
Methyl Propionate ◽  
Functional Theory

The mechanism and origin of selectivity of Pd-catalysed formation of methyl propionate is elucidated through DFT calculations.

scholarly journals Bi vacancy formation in BiFeO3 epitaxial thin films under compressive (001)-strain from first principles

2019 ◽  
Vol 7 (16) ◽  
pp. 4870-4878
Author(s):  
Lu Xia ◽  
Thomas Tybell ◽  
Sverre M. Selbach
Keyword(s):  
Thin Films ◽  
Density Functional Theory ◽  
Dft Calculations ◽  
First Principles ◽  
Density Functional ◽  
Vacancy Formation ◽  
Epitaxial Thin Films ◽  
Functional Theory

Bi vacancy formation upon epitaxial (001)-strain in BiFeO3 was investigated by Density Functional Theory (DFT) calculations.

Sign in / Sign up

Export Citation Format

Share Document