C-doped boron nitride fullerene as a novel catalyst for acetylene hydrochlorination: a DFT study

RSC Advances ◽  
2015 ◽  
Vol 5 (69) ◽  
pp. 56348-56355 ◽  
Author(s):  
Fei Zhao ◽  
Yang Wang ◽  
Mingyuan Zhu ◽  
Lihua Kang
Keyword(s):  
Density Functional Theory ◽  
Boron Nitride ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Dft Study ◽  
Functional Theory ◽  
Acetylene Hydrochlorination ◽  
Carbon Doped ◽  
Novel Catalyst

Density functional theory calculations were used to investigate the mechanism of acetylene hydrochlorination separately catalyzed by un-doped B12N12 and carbon-doped BN fullerene (B12−nN11+nC (n = 0, 1)).

A DFT study on a borophene/boron nitride interface for its application as an electrode

2020 ◽  
Vol 22 (6) ◽  
pp. 3304-3313
Author(s):  
Muhammad Isa Khan ◽  
Abdul Majid ◽  
Naveed Ashraf ◽  
Irslan Ullah
Keyword(s):  
Density Functional Theory ◽  
Boron Nitride ◽  
Lithium Ion Batteries ◽  
Anode Material ◽  
Density Functional ◽  
Lithium Ion ◽  
Dft Study ◽  
Functional Theory

In order to search for a new anode material for lithium-ion batteries (LIBs), a borophene/boron nitride (B/BN) interface was investigated in detail using density functional theory.

scholarly journals CO2 activation and dissociation on the low miller index surfaces of pure and Ni-coated iron metal: a DFT study

2017 ◽  
Vol 19 (29) ◽  
pp. 19478-19486 ◽  
Author(s):  
Caroline R. Kwawu ◽  
Richard Tia ◽  
Evans Adei ◽  
Nelson Y. Dzade ◽  
C. Richard A. Catlow ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Dft Study ◽  
Co2 Activation ◽  
Mechanistic Studies ◽  
Functional Theory ◽  
Miller Index ◽  
Iron Metal ◽  
Spin Polarized

We have used spin polarized density functional theory calculations to perform extensive mechanistic studies of CO2 dissociation into CO and O on the clean Fe(100), (110) and (111) surfaces and on the same surfaces coated by a monolayer of nickel.

A DFT study on the interaction between 5-fluorouracil and B12N12 nanocluster

RSC Advances ◽  
2016 ◽  
Vol 6 (106) ◽  
pp. 104513-104521 ◽  
Author(s):  
Masoud Bezi Javan ◽  
Alireza Soltani ◽  
Zivar Azmoodeh ◽  
Nafiseh Abdolahi ◽  
Niloofar Gholami
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Enol Form ◽  
Dft Study ◽  
Drug Molecule ◽  
Functional Theory

The most stable interaction of 5-FU drug molecule from its nitrogen head (di-enol form) over B12N12 nano-cage is determined using density functional theory calculations.

Epoxidation of ethylene over Pt-, Pd- and Ni-doped graphene in the presence of N2O as an oxidant: a comparative DFT study

2017 ◽  
Vol 41 (18) ◽  
pp. 9815-9825 ◽  
Author(s):  
Mehdi D. Esrafili ◽  
Nasibeh Saeidi ◽  
Leila Dinparast
Keyword(s):  
Density Functional Theory ◽  
Ethylene Oxide ◽  
Density Functional ◽  
Graphene Nanosheets ◽  
Density Functional Theory Calculations ◽  
Dft Study ◽  
Functional Theory ◽  
Catalytic Activities ◽  
The Density Functional Theory ◽  
Doped Graphene

The catalytic activities of Pt-, Pd-, and Ni-doped graphene nanosheets for the oxidation of ethylene to ethylene oxide by N2O molecule are compared using the density functional theory calculations.

Synergy between Pd and Au in a Pd–Au(100) bimetallic surface for the water gas shift reaction: a DFT study

RSC Advances ◽  
2015 ◽  
Vol 5 (58) ◽  
pp. 47066-47073 ◽  
Author(s):  
Muhammad Adnan Saqlain ◽  
Akhtar Hussain ◽  
Muhammad Siddiq ◽  
Alexandre A. Leitão
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Water Gas Shift ◽  
Dft Study ◽  
Water Gas Shift Reaction ◽  
Functional Theory ◽  
Bimetallic Surface ◽  
Shift Reaction ◽  
Water Gas

Density functional theory calculations were performed to model a reaction relevant bimetallic surface and study the water gas shift reaction.

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