A DFT Study of Single-Atom Catalysis of CO Oxidation Using Carbon-Embedded Hexagonal Boron Nitride Monolayer

2018 ◽  
Vol 3 (25) ◽  
pp. 7402-7409 ◽  
Author(s):  
Mehdi D. Esrafili ◽  
Farzad Arjomandi Rad
Keyword(s):  
Boron Nitride ◽  
Co Oxidation ◽  
Hexagonal Boron Nitride ◽  
Dft Study ◽  
Single Atom

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.

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

scholarly journals Low temperature activation of inert hexagonal boron nitride for metal deposition and single atom catalysis

2021 ◽  
Author(s):  
Yu Lei ◽  
Srimanta Pakhira ◽  
Kazunori Fujisawa ◽  
He Liu ◽  
Cynthia Guerrero-Bermea ◽  
...  
Keyword(s):  
Low Temperature ◽  
Boron Nitride ◽  
Hexagonal Boron Nitride ◽  
Metal Deposition ◽  
Single Atom ◽  
Temperature Activation

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.

A single-atom catalyst of cobalt supported on a defective two-dimensional boron nitride material as a promising electrocatalyst for the oxygen reduction reaction: a DFT study

2019 ◽  
Vol 21 (13) ◽  
pp. 6900-6907 ◽  
Author(s):  
Chaofang Deng ◽  
Rongxing He ◽  
Wei Shen ◽  
Ming Li ◽  
Tao Zhang
Keyword(s):  
Boron Nitride ◽  
Oxygen Reduction Reaction ◽  
Oxygen Reduction ◽  
Activation Barrier ◽  
Reduction Reaction ◽  
Dft Study ◽  
Single Atom ◽  
Two Dimensional ◽  
Nitride Material

Single cobalt atoms supported by a defective two-dimensional boron nitride material catalyze the ORR via a direct 4e− pathway with a largest activation barrier of 0.3 eV.

scholarly journals Correction: Noble metal supported hexagonal boron nitride for the oxygen reduction reaction: a DFT study

2019 ◽  
Vol 1 (1) ◽  
pp. 436-436
Author(s):  
Seoin Back ◽  
Samira Siahrostami
Keyword(s):  
Boron Nitride ◽  
Oxygen Reduction Reaction ◽  
Oxygen Reduction ◽  
Noble Metal ◽  
Hexagonal Boron Nitride ◽  
Reduction Reaction ◽  
Dft Study

Correction for ‘Noble metal supported hexagonal boron nitride for the oxygen reduction reaction: a DFT study’ by Seoin Back et al., Nanoscale Adv., 2019, DOI: 10.1039/c8na00059j.

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