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.

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.

Neutral Aun (n = 3–10) clusters catalyze acetylene hydrochlorination: a density functional theory study

RSC Advances ◽  
2014 ◽  
Vol 4 (72) ◽  
pp. 38466-38473 ◽  
Author(s):  
Yang Wang ◽  
Mingyuan Zhu ◽  
Lihua Kang ◽  
Bin Dai
Keyword(s):  
Density Functional Theory ◽  
Vinyl Chloride ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Acetylene Hydrochlorination

The mechanisms of acetylene hydrochlorination to vinyl chloride catalyzed by neutral Au3–10 clusters were systematically investigated using density functional theory with the B3LYP/LANL2DZ function.

Carbon–hydrogen vs. carbon–halogen oxidative addition of chlorobenzene to a cationic iridium(I) system — A density functional theory study

2009 ◽  
Vol 87 (10) ◽  
pp. 1460-1469 ◽  
Author(s):  
Hong Wu ◽  
Michael B. Hall
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Activation Barrier ◽  
Experimental Results ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
System A ◽  
Oxidative Additions ◽  
Calculated Activation ◽  
Calculated Activation Barrier

Density functional theory (DFT) is used to explore the competitive C−H and C−Cl oxidative additions (OA) of chlorobenzene to the cationic Ir(I) complex: [(PNP*)IrI]+ [PNP* = 2,6-bis((dimethylphosphino)methyl)pyridine]. Consistent with experimental results, the calculated activation barrier for C−H OA (ΔG‡ = 10.7 kcal mol–1) is lower than that for C−Cl OA (ΔG‡ = 19.7 kcal mol–1). However, the C−Cl OA product is calculated to be thermodynamically preferred as its ΔGo is 14.3 kcal mol–1 below that for the most stable C−H OA product.

High stability and superior catalytic reactivity of nitrogen-doped graphene supporting Pt nanoparticles as a catalyst for the oxygen reduction reaction: a density functional theory study

RSC Advances ◽  
2015 ◽  
Vol 5 (43) ◽  
pp. 34070-34077 ◽  
Author(s):  
Yu Tian ◽  
Yue-jie Liu ◽  
Jing-xiang Zhao ◽  
Yi-hong Ding
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Pt Nanoparticles ◽  
Reduction Reaction ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Structural And Electronic Properties ◽  
Nitrogen Doped Graphene ◽  
Doped Graphene ◽  
Catalytic Reactivity

We investigated the structural and electronic properties of Pt13 nanoparticles on various nitrogen (N)-doped graphene and their interaction with O by density functional theory (DFT) calculations.

Sign in / Sign up

Export Citation Format

Share Document