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.

Density Functional Theory Study of Thiophene Desulfurization and Conversion of Desulfurization Product on Ni(111) Surface and Ni55 Cluster: Implication for the Mechanism of Reactive Adsorption Desulfurization over Ni/ZnO Catalysts

2021 ◽  
Author(s):  
Houyu Zhu ◽  
Xin Li ◽  
Naiyou Shi ◽  
Xuefei Ding ◽  
Zehua Yu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Reaction Mechanism ◽  
Active Center ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Reactive Adsorption ◽  
Adsorption Desulfurization

Ni/ZnO catalysts have been well recognized by industry and academia for exhibiting excellent desulfurization activities. However, intrinsic reaction mechanism on Ni active center is still obscure. Herein, we performed periodic...

Insights into the hydrogenation mechanism of nitrobenzene to aniline on Pd3/Pt(111): a density functional theory study

RSC Advances ◽  
2015 ◽  
Vol 5 (43) ◽  
pp. 34319-34326 ◽  
Author(s):  
Lianyang Zhang ◽  
Junhui Jiang ◽  
Wei Shi ◽  
Shengjie Xia ◽  
Zheming Ni ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Reaction Mechanism ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Direct Route

The hydrogenation mechanism of nitrobenzene to aniline on Pd3/Pt(111) surface preferentially follows the direct route and fits best the Jackson reaction mechanism (mechanism B).

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.

Energetics of magnetic states in graphene nano-triangles: An ab-initio density functional theory study

2012 ◽  
Author(s):  
Albert K. Dearden ◽  
Swastik Kar ◽  
John Hagopian ◽  
Pulickel M. Ajayan ◽  
Saroj K. Nayak
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Magnetic States

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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