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.

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.

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,...

scholarly journals Density-Functional Theory Study of Hydrogen Induced Platelets in Silicon

2011 ◽  
Vol 1370 ◽  
Author(s):  
Liviu Bîlteanu ◽  
Jean-Paul Crocombette
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Density Functional ◽  
Stable Configuration ◽  
Density Functional Theory Study ◽  
Hydrogen Atoms ◽  
Functional Theory ◽  
Hydrogen Molecules ◽  
The One ◽  
Infinite Planar

ABSTRACTIn this contribution we present the results of Density-Functional Theory (DFT) calculations of platelets as modelled by infinite planar arrangements of hydrogen atoms and vacancies in (100) planes of silicon. From the observation of the relaxed platelet structures and the comparison of their energy with the one of hydrogen molecules dissolved in silicon we were able to evidence several features. A planar arrangement of hydrogen atoms inserted in the middle of Si-Si bonds proves unstable and Si bonds must be broken for the platelet to be stable. In the (100) plane the most stable configuration is the one with two Si-H bonds (a so-called SiH2 structure). It is possible to generate SiH3 structures which are more stable than hydrogen dissolved in Si bulk but less than SiH2 structures but SiH1 or SiH4 sometimes observed in experiments prove unstable.

Demystifying the mechanism of NMP ligands in promoting Cu-catalyzed acetylene hydrochlorination: insights from a density functional theory study

2020 ◽  
Vol 7 (17) ◽  
pp. 3204-3216
Author(s):  
Chaoyue Zhao ◽  
Xianming Zhang ◽  
Ziting He ◽  
Qingxin Guan ◽  
Wei Li
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Density Functional ◽  
Experimental Results ◽  
Density Functional Theory Study ◽  
Promoting Effect ◽  
Functional Theory ◽  
Acetylene Hydrochlorination ◽  
Inhibiting Effect ◽  
Catalytic Reactivity

Experimental results and DFT calculations revealed the promoting effect of NMP on catalytic reactivity and the inhibiting effect of NMP on the reduction of Cu2+ to Cu+ and Cu0, respectively.

Potassium adsorption behavior on hcp cobalt as model systems for the Fischer–Tropsch synthesis: a density functional theory study

2017 ◽  
Vol 19 (19) ◽  
pp. 12246-12254 ◽  
Author(s):  
Qingjun Chen ◽  
Ingeborg-Helene Svenum ◽  
Yanying Qi ◽  
Ljubisa Gavrilovic ◽  
De Chen ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Density Functional ◽  
Model Systems ◽  
Adsorption Behavior ◽  
Density Functional Theory Study ◽  
Fischer Tropsch ◽  
Functional Theory ◽  
Fischer Tropsch Synthesis ◽  
And Diffusion

The potassium adsorption and diffusion on hcp cobalt particles has been investigated in detail using DFT calculations.

The hydrolysis mechanism of polyglycolic acid under tensile mechanical loading: a density functional theory study

RSC Advances ◽  
2014 ◽  
Vol 4 (68) ◽  
pp. 35862-35867 ◽  
Author(s):  
Shin-Pon Ju ◽  
Wei-Chun Huang ◽  
Chien-Chia Chen
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Mechanical Loading ◽  
Density Functional ◽  
Experimental Studies ◽  
Polyglycolic Acid ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Hydrolysis Mechanism ◽  
The Density Functional Theory

The hydrolysis mechanisms of polyglycolic acid (PGA) under tensile mechanical loading were studied by the density functional theory (DFT) calculations for illustrating the enhancement of PGA hydrolysis by external mechanical loading found in previous experimental studies (Iran. Polym. J., 2008, 17(9), 691–701).

MClx (M = Hg, Au, Ru; x = 2, 3) catalyzed hydrochlorination of acetylene — A density functional theory study

2013 ◽  
Vol 91 (2) ◽  
pp. 120-125 ◽  
Author(s):  
Mingyuan Zhu ◽  
Lihua Kang ◽  
Yan Su ◽  
Shanzheng Zhang ◽  
Bin Dai
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Chlorine Atom ◽  
Density Functional ◽  
Activation Barrier ◽  
Stable Complex ◽  
Atom Transfer ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Complex Species

Density functional theory (DFT) calculations were used to study the mechanism for the hydrochlorination of acetylene catalyzed by MClx (M = Hg, Au, Ru; x = 2, 3). For the three catalysts, the reaction occurs via a one-shift chlorine atom transfer, which avoids the formation of highly stable complex species. The adsorbed HCl acts as a chlorine donor, while the C2H2 favors the chlorine abstraction. The calculated real activation barrier decreases in the order: HgCl2 > AuCl3 > RuCl3, which suggests that the RuCl3 would be a good candidate catalyst for the hydrochlorination of acetylene.

Sign in / Sign up

Export Citation Format

Share Document