scholarly journals Theoretical investigation on the effect of the ligand on bis-silylation of C(sp)–C(sp) by Ni complexes

RSC Advances ◽  
2022 ◽  
Vol 12 (2) ◽  
pp. 1005-1010
Author(s):  
Li Hui ◽  
He Yuhan ◽  
Wang Jiaqi
Keyword(s):  
Density Functional Theory ◽  
Reaction Mechanism ◽  
Transition Metal ◽  
Theoretical Investigation ◽  
Density Functional ◽  
Active Catalyst ◽  
Organic Ligand ◽  
Organic Complex ◽  
Functional Theory ◽  
Rate Determining Step

Density functional theory (DFT) is used to study the bis-silylation of alkynes catalyzed by a transition metal nickel–organic complex; the active catalyst, the organic ligand, the reaction mechanism, and rate-determining step are discussed in this paper.

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.

scholarly journals Experimental and theoretical investigation of oxidative methane activation on Pd–Pt catalysts

RSC Advances ◽  
2019 ◽  
Vol 9 (20) ◽  
pp. 11385-11395
Author(s):  
Wenjie Qi ◽  
Zehao Huang ◽  
Zheming Chen ◽  
Lijuan Fu ◽  
Zhigang Zhang
Keyword(s):  
Density Functional Theory ◽  
Theoretical Investigation ◽  
Active Site ◽  
Bimetallic Catalysts ◽  
Density Functional ◽  
Methane Activation ◽  
Pt Catalysts ◽  
Functional Theory ◽  
Rate Determining Step

Density functional theory and measurements of rate are used to provide evidence for the rate determining step and requirements of the active site for CH4 combustion on Pd–Pt bimetallic catalysts in five different distinct kinetic regimes.

scholarly journals Mechanistic insight into propane dehydrogenation into propylene over chromium (III) oxide by cluster approach and Density Functional Theory calculations

2020 ◽  
Vol 11 (4) ◽  
pp. 342-350
Author(s):  
Toyese Oyegoke ◽  
Fadimatu Nyako Dabai ◽  
Adamu Uzairu ◽  
Baba El-Yakubu Jibril
Keyword(s):  
Density Functional Theory ◽  
Reaction Mechanism ◽  
Density Functional ◽  
Reaction Pathway ◽  
Hydrogen Abstraction ◽  
Propane Dehydrogenation ◽  
Propane Conversion ◽  
Functional Theory ◽  
Rate Determining Step ◽  
Insight Into

A preliminary study to provides insight into the kinetic and thermodynamic assessment of the reaction mechanism involved in the non-oxidative dehydrogenation (NOD) of propane to propylene over Cr2O3, using a density functional theory (DFT) approach, has been undertaken. The result obtained from the study presents the number of steps involved in the reaction and their thermodynamic conditions across different routes. The rate-determining step (RDS) and a feasible reaction pathway to promote propylene production were also identified. The results obtained from the study of the 6-steps reaction mechanism for dehydrogenation of propane into propylene identified the first hydrogen abstraction and hydrogen desorption to be endothermic. In contrast, other steps that include propane’s adsorption, hydrogen diffusion, and the second stage of hydrogen abstraction were identified as exothermic. The study of different reaction routes presented in the energy profiles confirms the Cr-O (S1, that is, the reaction pathway that activates the propane across the Cr-O site at the alpha or the terminal carbon of the propane) pathway to be the thermodynamically feasible pathway for the production of propylene. The first hydrogen abstraction step was identified as the potential rate-determining step for defining the rate of the propane dehydrogenation process. This study also unveils that the significant participation of Cr sites in the propane dehydrogenation process and how the Cr high surface concentration would hinder the desorption of propylene and thereby promote the production of undesired products due to the stronger affinity that exists between the propylene and Cr-Cr site, which makes it more stable on the surface. These findings thereby result in Cr-site substitution suggestion to prevent deep dehydrogenation in propane conversion to propylene. This insight would aid in improving the catalyst performance.

Ab initio investigation of the role of the d-states occupation on the adsorption properties of H2, CO, CH4 and CH3OH on the Fe13, Co13, Ni13 and Cu13 clusters

2021 ◽  
Vol 23 (14) ◽  
pp. 8739-8751
Author(s):  
Priscilla Felício-Sousa ◽  
Karla F. Andriani ◽  
Juarez L. F. Da Silva
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Ab Initio ◽  
Theoretical Investigation ◽  
Density Functional ◽  
Adsorption Properties ◽  
Functional Theory

Here, we report a theoretical investigation, based on density functional theory, into the role of the d-states occupation on the adsorption properties of CH4, CO, H2 and CH3OH on 3d 13-atom transition-metal (TM13) clusters (TM = Fe, Co, Ni, Cu).

scholarly journals A computational study for the reaction mechanism of metal-free cyanomethylation of aryl alkynoates with acetonitrile

RSC Advances ◽  
2021 ◽  
Vol 11 (30) ◽  
pp. 18246-18251
Author(s):  
Selçuk Eşsiz
Keyword(s):  
Density Functional Theory ◽  
Reaction Mechanism ◽  
Density Functional ◽  
Computational Study ◽  
Coupled Cluster ◽  
Functional Theory ◽  
Metal Free ◽  
Coupled Cluster Methods ◽  
High Level ◽  
Cluster Methods

A computational study of metal-free cyanomethylation and cyclization of aryl alkynoates with acetonitrile is carried out employing density functional theory and high-level coupled-cluster methods, such as [CCSD(T)].

Density functional theory studies of transition metal doped Ti3N2 MXene monolayer

2021 ◽  
Vol 197 ◽  
pp. 110613
Author(s):  
Ijeoma Cynthia Onyia ◽  
Stella Ogochukwu Ezeonu ◽  
Dmitri Bessarabov ◽  
Kingsley Onyebuchi Obodo
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Density Functional ◽  
Functional Theory ◽  
Metal Doped

scholarly journals Probing the activity of transition metal M and heteroatom N4 co-doped in vacancy fullerene (M–N4–C64, M = Fe, Co, and Ni) towards the oxygen reduction reaction by density functional theory

RSC Advances ◽  
2021 ◽  
Vol 11 (5) ◽  
pp. 3174-3182
Author(s):  
Siwei Yang ◽  
Chaoyu Zhao ◽  
Ruxin Qu ◽  
Yaxuan Cheng ◽  
Huiling Liu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Oxygen Reduction Reaction ◽  
Oxygen Reduction ◽  
Density Functional ◽  
Reduction Reaction ◽  
Functional Theory ◽  
Co Doped

In this study, a novel type oxygen reduction reaction (ORR) electrocatalyst is explored using density functional theory (DFT); the catalyst consists of transition metal M and heteroatom N4 co-doped in vacancy fullerene (M–N4–C64, M = Fe, Co, and Ni).

Photophysical Properties of N-Methyl and N-Acetyl Substituted Alloxazine: A Theoretical Investigation

2021 ◽  
Author(s):  
Huimin Guo ◽  
Xiaolin Ma ◽  
Zhiwen Lei ◽  
Yang Qiu ◽  
Bernhard Dick ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Theoretical Investigation ◽  
Density Functional ◽  
Photophysical Properties ◽  
Time Dependent ◽  
Functional Theory ◽  
Td Dft ◽  
Dependent Density

The electronic structure and photophysical properties of a series of N-Methyl and N-Acetyl substituted alloxazine (AZs) were investigated with extensive density functional theory (DFT) and time-dependent density functional theory (TD-DFT)...

scholarly journals Catalyzed Ethanol Chemical Looping Gasification Mechanism on the Perfect and Reduced Fe2O3 Surfaces

Energies ◽  
2021 ◽  
Vol 14 (6) ◽  
pp. 1663
Author(s):  
Laixing Luo ◽  
Xing Zheng ◽  
Jianye Wang ◽  
Wu Qin ◽  
Xianbin Xiao ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Reaction Mechanism ◽  
Density Functional ◽  
Oxygen Carrier ◽  
Catalytic Decomposition ◽  
Density Functional Theory Calculations ◽  
Chemical Looping ◽  
Functional Theory ◽  
Barrier Energy ◽  
Gasification Technology

Biomass chemical looping gasification (CLG) is a novel gasification technology for hydrogen production, where the oxygen carrier (OC) transfers lattice oxygen to catalytically oxidize fuel into syngas. However, the OC is gradually reduced, showing different reaction activities in the CLG process. Fully understanding the CLG reaction mechanism of fuel molecules on perfect and reduced OC surfaces is necessary, for which the CLG of ethanol using Fe2O3 as the OC was introduced as the probe reaction to perform density functional theory calculations to reveal the decomposition mechanism of ethanol into the synthesis gas (including H2, CH4, ethylene, formaldehyde, acetaldehyde, and CO) on perfect and reduced Fe2O3(001) surfaces. When Fe2O3(001) is reduced to FeO0.375(001), the calculated barrier energy decreases and then increases again, suggesting that the reduction state around FeO(001) favors the catalytic decomposition of ethanol to produce hydrogen, which proves that the degree of reduction has an important effect on the CLG reaction.

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