Mechanistic insight into H2-mediated Ni surface diffusion and deposition to form branched Ni nanocrystals: a theoretical study

2020 ◽  
Vol 22 (41) ◽  
pp. 23869-23877
Author(s):  
Yan Li ◽  
Ning Liu ◽  
Chengna Dai ◽  
Ruinian Xu ◽  
Bin Wu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Ab Initio ◽  
Surface Diffusion ◽  
Density Functional ◽  
Theoretical Study ◽  
Functional Theory ◽  
Mechanistic Insight ◽  
Insight Into

Present work investigates the kinetic role of H2 during Ni surface diffusion and deposition to generate branched Ni nanostructures by employing density functional theory (DFT) calculations and ab initio molecule dynamic (AIMD) simulations.

Mechanistic insights into the rhodium–copper cascade catalyzed dual C–H annulation of indoles

2021 ◽  
Author(s):  
Xiaoqian He ◽  
Lei Zhu ◽  
Dan Heng ◽  
Fenru Liu ◽  
Shihan Liu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Density Functional ◽  
Diazo Compounds ◽  
Functional Theory ◽  
Unsaturated Esters ◽  
Mechanistic Insight ◽  
Insight Into

Density functional theory (DFT) calculations have been performed to provide mechanistic insight into the Rh/Cu co-catalyzed multicomponent annulation of indoles, diazo compounds, and α,β-unsaturated esters.

Mechanistic insight into the selective cyclization of arylnitrones to indolines via Rh(iii) catalyst: a theoretical study

RSC Advances ◽  
2016 ◽  
Vol 6 (28) ◽  
pp. 23265-23271 ◽  
Author(s):  
Tao Liu ◽  
Xiao-Wen Zheng ◽  
Ling-Li Han ◽  
Ya-Ping Li ◽  
Shu-Min Han ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Theoretical Study ◽  
Coupling Reaction ◽  
Dft Study ◽  
Reaction Conditions ◽  
Functional Theory ◽  
Mechanistic Insight ◽  
Insight Into

A density functional theory (DFT) study was performed to understand detailed mechanisms for the Rh(iii)-catalyzed coupling reaction of phenylnitrone with diphenylacetylene in different reaction conditions.

γ-Valerolactone-Introduced Controlled-Isomerization of Glucose for Lactic Acid Production over Sn-Beta Catalyst

2021 ◽  
Author(s):  
Xinpeng Zhao ◽  
Zhimin Zhou ◽  
hu luo ◽  
Yanfei Zhang ◽  
Wang Liu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Lactic Acid ◽  
Dft Calculations ◽  
Acid Production ◽  
Density Functional ◽  
Lactic Acid Production ◽  
Hydrothermal Conversion ◽  
Functional Theory ◽  
Environment Friendly

Combined experiments and density functional theory (DFT) calculations provided insights into the role of the environment-friendly γ-valerolactone (GVL) as a solvent in the hydrothermal conversion of glucose into lactic acid...

Insight into the structure and morphology of Run clusters on Co(111) and Co(311) surfaces

2018 ◽  
Vol 8 (10) ◽  
pp. 2728-2739 ◽  
Author(s):  
Lili Liu ◽  
Mengting Yu ◽  
Qiang Wang ◽  
Bo Hou ◽  
Yan Liu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Density Functional ◽  
Fischer Tropsch ◽  
Functional Theory ◽  
Fischer Tropsch Synthesis ◽  
Structure And Morphology ◽  
Growth Modes ◽  
Ru Promoter ◽  
Insight Into

The adsorption configurations, growth modes and morphology of a Ru promoter under the approximate conditions of cobalt catalyzed Fischer–Tropsch synthesis (FTS) were investigated by density functional theory (DFT) calculations.

Mechanistic Insight into Construction of Axially Chiral Biaryls via Palladium/Chiral Norbornene Cooperative Catalysis: a DFT-Based Computational Study

2021 ◽  
Author(s):  
Xuexiang Ma ◽  
Aili Feng ◽  
Chengbu Liu ◽  
Dongju Zhang
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Computational Study ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Cooperative Catalysis ◽  
Mechanistic Insight ◽  
Aryl Bromides ◽  
Axially Chiral ◽  
Insight Into

Density functional theory calculations were performed on a prototype of three-component reactions involving aryl iodides, 2,6-substituted aryl bromides, and acrylates to understand the construction of axially chiral biaryls through the...

Ruthenium-based catalysts for water oxidation: the key role of carboxyl groups as proton acceptors

2020 ◽  
Vol 22 (9) ◽  
pp. 5249-5254 ◽  
Author(s):  
Yuting Liu ◽  
Xiaofang Su ◽  
Wei Guan ◽  
Likai Yan
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Water Oxidation ◽  
Density Functional ◽  
Carboxyl Groups ◽  
Functional Theory

In this work, the mechanism of water oxidation catalyzed by an Ru-based complex [Ru(L)]+ (L = 5,5-chelated 2-carboxy-phen, 2,2′;6′,2′′-terpyridine) was studied by density functional theory (DFT) calculations.

scholarly journals Polydopamine and eumelanin molecular structures investigated with ab initio calculations

2017 ◽  
Vol 8 (2) ◽  
pp. 1631-1641 ◽  
Author(s):  
Chun-Teh Chen ◽  
Francisco J. Martin-Martinez ◽  
Gang Seob Jung ◽  
Markus J. Buehler
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Dft Calculations ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Density Functional ◽  
Md Simulations ◽  
Molecular Structures ◽  
Brute Force ◽  
Functional Theory

A set of computational methods that contains a brute-force algorithmic generation of chemical isomers, molecular dynamics (MD) simulations, and density functional theory (DFT) calculations is reported and applied to investigate nearly 3000 probable molecular structures of polydopamine (PDA) and eumelanin.

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