A comparative DFT study on single-atom catalysis of CO oxidation over Al- and P-embedded hexagonal boron-nitride nanosheets

2018 ◽  
Vol 85 ◽  
pp. 323-330 ◽  
Author(s):  
Mehdi D. Esrafili ◽  
Soheila Asadollahi
Keyword(s):  
Boron Nitride ◽  
Co Oxidation ◽  
Hexagonal Boron Nitride ◽  
Dft Study ◽  
Single Atom ◽  
Boron Nitride Nanosheets

scholarly journals First-Principles Investigations of Single Metal Atoms (Sc, Ti, V, Cr, Mn, and Ni) Embedded in Hexagonal Boron Nitride Nanosheets for the Catalysis of CO Oxidation

2019 ◽  
Vol 4 (3) ◽  
pp. 65 ◽  
Author(s):  
Yi Liu ◽  
Li-Ming Yang ◽  
Eric Ganz
Keyword(s):  
Co Oxidation ◽  
First Principles ◽  
Low Temperatures ◽  
Hexagonal Boron Nitride ◽  
Superior Performance ◽  
Single Atom ◽  
Boron Nitride Nanosheets ◽  
Metal Atoms ◽  
Transition Metal Atoms ◽  
Reaction Processes

We evaluated isolated transition metal atoms (Sc, Ti, V, Cr, Mn, and Ni) embedded in hexagonal-BN as novel single atom catalysts for CO oxidation. We predicted that embedded Ni atoms should have superior performance for this task. Ti, V, and Mn bind CO2 too strongly and so the reaction will not proceed smoothly. We studied the detailed reaction processes for Sc, Cr, and Ni. The Langmuir–Hinshelwood (LH), Eley–Rideal (ER), and the new termolecular Eley–Rideal (TER) processes for CO oxidation were investigated. Sc was not effective. Cr primarily used the ER process, although the barrier was relatively large at 1.30 eV. Ni was the best of the group, with a 0.44 eV barrier for LH, and a 0.47 eV barrier for TER. Therefore, we predicted that the LH and TER processes could operate at relatively low temperatures between 300 and 500 K.

Can metal-free silicon-doped hexagonal boron nitride nanosheets and nanotubes exhibit activity toward CO oxidation?

2015 ◽  
Vol 17 (2) ◽  
pp. 888-895 ◽  
Author(s):  
Sen Lin ◽  
Xinxin Ye ◽  
Jing Huang
Keyword(s):  
Boron Nitride ◽  
Co Oxidation ◽  
Hexagonal Boron Nitride ◽  
First Principle ◽  
Metal Free ◽  
Boron Nitride Nanosheets ◽  
Free Silicon ◽  
Si Doped ◽  
Silicon Doped

Si-doped hexagonal boron nitride nanosheets and nanotubes have been investigated by first-principle methods.

Pt atoms stabilized on hexagonal boron nitride as efficient single-atom catalysts for CO oxidation: a first-principles investigation

RSC Advances ◽  
2015 ◽  
Vol 5 (14) ◽  
pp. 10452-10459 ◽  
Author(s):  
Xin Liu ◽  
Ting Duan ◽  
Changgong Meng ◽  
Yu Han
Keyword(s):  
Electronic Structure ◽  
Boron Nitride ◽  
Co Oxidation ◽  
First Principles ◽  
Hexagonal Boron Nitride ◽  
Single Atom ◽  
Vacancy Defects

Taking CO oxidation as a probe, we investigated the electronic structure and reactivity of Pt atoms stabilized by vacancy defects on hexagonal boron nitride (h-BN) by first-principles-based calculations.

Ion-induced coagulation of hexagonal boron nitride nanosheets in aqueous environment

2021 ◽  
Vol 44 ◽  
pp. 100475
Author(s):  
Xiaobin Zhu ◽  
Liang Zhang ◽  
Bin Zuo ◽  
Zhengcun Zhou ◽  
Yifei Yang ◽  
...  
Keyword(s):  
Boron Nitride ◽  
Hexagonal Boron Nitride ◽  
Aqueous Environment ◽  
Boron Nitride Nanosheets

Intrinsic ferromagnetism in hexagonal boron nitride nanosheets

2014 ◽  
Vol 140 (20) ◽  
pp. 204701 ◽  
Author(s):  
M. S. Si ◽  
Daqiang Gao ◽  
Dezheng Yang ◽  
Yong Peng ◽  
Z. Y. Zhang ◽  
...  
Keyword(s):  
Boron Nitride ◽  
Hexagonal Boron Nitride ◽  
Boron Nitride Nanosheets ◽  
Intrinsic Ferromagnetism

Interfacial-Bonding-Regulated CO Oxidation over Pt Atoms Immobilized on Gas-Exfoliated Hexagonal Boron Nitride

2017 ◽  
Vol 2 (29) ◽  
pp. 9412-9419 ◽  
Author(s):  
Xin Liu ◽  
Hongdan Zhu ◽  
Roberto Linguerri ◽  
Yu Han ◽  
Gilberte Chambaud ◽  
...  
Keyword(s):  
Boron Nitride ◽  
Co Oxidation ◽  
Hexagonal Boron Nitride ◽  
Interfacial Bonding
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