A Cr-phthalocyanine monolayer as a potential catalyst for NO reduction investigated by DFT calculations

RSC Advances ◽  
2016 ◽  
Vol 6 (25) ◽  
pp. 20500-20506 ◽  
Author(s):  
Jittima Meeprasert ◽  
Anchalee Junkaew ◽  
Nawee Kungwan ◽  
Bavornpon Jansang ◽  
Supawadee Namuangruk
Keyword(s):  
Nitric Oxide ◽  
Density Functional Theory ◽  
Nitrous Oxide ◽  
Reaction Mechanism ◽  
Dft Calculations ◽  
Density Functional ◽  
No Reduction ◽  
Functional Theory

The reaction mechanism of nitric oxide (NO) reduction to nitrous oxide (N2O) and N2 catalyzed by Cr-phthalocyanine sheet (CrPc) was investigated using periodic density functional theory (DFT).

A flat-lying dimer as a key intermediate in NO reduction on Cu(100)

2021 ◽  
Author(s):  
Kenta Kuroishi ◽  
Muhammad Rifqi Al Fauzan ◽  
Ngoc Thanh Pham ◽  
Yuelin Wang ◽  
Yuji Hamamoto ◽  
...  
Keyword(s):  
Nitric Oxide ◽  
Density Functional Theory ◽  
Scanning Tunneling Microscope ◽  
Density Functional ◽  
No Reduction ◽  
Density Functional Theory Calculations ◽  
Scanning Tunneling ◽  
Functional Theory ◽  
Tunneling Microscope ◽  
Electron Energy Loss

The reaction of nitric oxide (NO) on Cu(100) is studied by scanning tunneling microscope, electron energy loss spectroscopy and density functional theory calculations. The NO molecules adsorb mainly as monomers...

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.

scholarly journals Synthesis of Pyrroles Through the CuH-Catalyzed Coupling of Enynes and Nitriles

2020 ◽  
Author(s):  
Yujing Zhou ◽  
Lin Zhou ◽  
Luke T. Jesikiewicz ◽  
Peng Liu ◽  
Stephen L. Buchwald
Keyword(s):  
Density Functional Theory ◽  
Reaction Mechanism ◽  
Dft Calculations ◽  
Efficient Method ◽  
Density Functional ◽  
Coupling Reaction ◽  
Copper Hydride ◽  
Reductive Coupling ◽  
Functional Theory ◽  
Subsequent Cyclization

<p>Herein, we describe an efficient method to prepare polysubstituted pyrroles via a copper-hydride (CuH)-catalyzed enyne-nitrile coupling reaction. This protocol accommodates both aromatic and aliphatic substituents and a broad range of functional groups, providing a variety of N-H pyrroles in good yields and with high regioselectivity. We propose that the Cu-based catalyst promotes both the initial reductive coupling and subsequent cyclization steps. Density functional theory (DFT) calculations were performed to elucidate the reaction mechanism.</p>

Theoretical studies on the mechanism of Ru(ii)-catalyzed regioselective C–H allylation of indoles with allyl alcohols

2019 ◽  
Vol 48 (25) ◽  
pp. 9181-9186 ◽  
Author(s):  
Chao Deng ◽  
Po Hu ◽  
YouJia Wang ◽  
Shaowei Wang ◽  
Weihua Zhang
Keyword(s):  
Density Functional Theory ◽  
Reaction Mechanism ◽  
Dft Calculations ◽  
Density Functional ◽  
Theoretical Studies ◽  
Functional Theory ◽  
Allyl Alcohols

The reaction mechanism of the Ru(ii)-catalyzed regioselective C–H allylation of indoles with allyl alcohols has been studied by density functional theory (DFT) calculations.

Computational study on gold-catalyzed (4 + 3) intramolecular cycloaddition of trienyne: mechanism, reactivity and selectivity

RSC Advances ◽  
2016 ◽  
Vol 6 (77) ◽  
pp. 73454-73468 ◽  
Author(s):  
Meng-Ru Li ◽  
Gui-Chang Wang
Keyword(s):  
Density Functional Theory ◽  
Reaction Mechanism ◽  
Dft Calculations ◽  
Density Functional ◽  
Computational Study ◽  
Functional Theory ◽  
Intramolecular Cycloaddition

The reaction mechanism, reactivity and selectivity of the Au(i)-catalyzed intramolecular (4 + 3) cycloaddition of trienyne have been studied by density functional theory (DFT) calculations.

Hydrogenation of CO2 to Methanol Catalyzed by Manganese Pincer Complex: Insights on Mechanism and Solvent Effect

2021 ◽  
Author(s):  
Lin Zhang ◽  
Min Pu ◽  
Ming Lei
Keyword(s):  
Carbon Dioxide ◽  
Density Functional Theory ◽  
Reaction Mechanism ◽  
Dft Calculations ◽  
Solvent Effect ◽  
Density Functional ◽  
Functional Theory ◽  
Hydrogenation Of Co2 ◽  
Pincer Complex ◽  
Hydrogenation Of Carbon Dioxide

Herein density functional theory (DFT) calculations were employed to explore the reaction mechanism of three cascade cycles for the hydrogenation of carbon dioxide to methanol (CO2 + 3H2 → CH3OH...

scholarly journals Combustion behaviors of hydrogenated and unhydrogenated colophony esters/petroleum resins using TG-FTIR and DFT analysis

2021 ◽  
Author(s):  
Dan Zhou ◽  
Xiaopeng Chen ◽  
Jiezhen Liang ◽  
Xiaojie Wei ◽  
Chenghong Wu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Reaction Mechanism ◽  
Dft Calculations ◽  
Carbonyl Compounds ◽  
Density Functional ◽  
Functional Theory ◽  
Master Plots ◽  
Glycerol Ester ◽  
Friedman Method ◽  
Combustion Behaviors

The combustion behavior of tackifying resins (such as glycerol ester of colophony/hydrogenated colophony and C9/hydrogenated C9 petroleum resin, namely GEC, GEHC, C9PR and HC9PR, respectively) were investigated using TG-FTIR and density functional theory (DFT) analyses. Results from combustion characteristics indicate tackifying resins and their wastes are a promising fuel for generating energy. The average activation energies obtained by Friedman method for GEC, GEHC, C9PR and HC9PR were 223.51, 162.16, 166.52 and 116.20 kJ/mol, respectively, revealing that (H)C9PR were more readily combustible than GE(H)C, and their hydrogenated products burned more easily than their unhydrogenated ones, which were strongly supported by the TG-FTIR results. DFT calculations also show that the bond dissociation energy of C-C bond of GEC is higher than those of C9PR and GEHC. The best appropriate reaction mechanism evaluated by integral master plots is f(α)=3(1-α)2/3. Volatiles are mainly composed of H2O, CH4, CO2, CO, alcohol, aromatic and carbonyl compounds.

BONDING FEATURES AND REACTION MECHANISM OF THE OXIDATION OF 2-PROPANOL BY A Cp*Ir AMIDO COMPLEX

2010 ◽  
Vol 09 (supp01) ◽  
pp. 99-107
Author(s):  
LINGJUN LIU ◽  
SIWEI BI ◽  
MIN SUN ◽  
XIANGAI YUAN ◽  
PING LI
Keyword(s):  
Density Functional Theory ◽  
Reaction Mechanism ◽  
Dft Calculations ◽  
Density Functional ◽  
Bond Distance ◽  
Mechanistic Study ◽  
Functional Theory ◽  
Rate Determining Step ◽  
Model Complex ◽  
Membered Transition State

The mechanistic study on the oxidation of 2-propanol by the model complex CpIr [κ2-(N,C)-( NHCMe2–2-C6H4)] (R) is performed using density functional theory (DFT) calculations. It is found that the rate-determining step is the hydrogen migration from 2-propanol to R via a six-membered transition state. The reaction is calculated to be favorable thermodynamically. To further understand the reaction mechanism, some bonding features are discussed, such as the correlation of the geometry of R and the Ir–N π bond involved, the transformation of the nitrogen hybridization, the variation of Ir–N bond distance, and so on.

Activity of Fe2O3 and its Effect on Co Oxidation in the Chemical Looping Combustion: An Theoretical Account

2013 ◽  
Vol 726-731 ◽  
pp. 2040-2044 ◽  
Author(s):  
Lei Wang ◽  
Qu Li ◽  
Wu Qin ◽  
Zong Ming Zheng ◽  
Xian Bin Xiao ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Reaction Mechanism ◽  
Dft Calculations ◽  
Co Oxidation ◽  
Density Functional ◽  
Oxygen Carrier ◽  
Chemical Looping Combustion ◽  
Chemical Looping ◽  
Functional Theory ◽  
Theoretical Account

The study focuses on Fe2O3 oxygen carrier for CO oxidation in chemical-looping combustion (CLC) system. Density functional theory (DFT) calculations were performed to detect the performance of Fe2O3 during CLC of CO. Reaction mechanism between CO and Fe2O3 was explored in details, which demonstrates that Fe2O3 with more low-fold O atoms on the surface could promote the activity of the Fe-based oxygen carrier in CLC system.

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