First-Principles Investigations of Metal (Cu, Ag, Au, Pt, Rh, Pd, Fe, Co, and Ir) Doped Hexagonal Boron Nitride Nanosheets: Stability and Catalysis of CO Oxidation

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.

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First-principles insights of electronic and optical properties of F-doped hexagonal boron nitride nanosheets for photo-catalytic water splitting

EPL (Europhysics Letters) ◽

10.1209/0295-5075/127/67003 ◽

2019 ◽

Vol 127 (6) ◽

pp. 67003 ◽

Cited By ~ 2

Author(s):

Jing Zhang ◽

Bin Zhang ◽

Yuanlie Yu ◽

Chun-Ming Wang

Keyword(s):

Optical Properties ◽

Boron Nitride ◽

Water Splitting ◽

First Principles ◽

Hexagonal Boron Nitride ◽

Electronic And Optical Properties ◽

Boron Nitride Nanosheets

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

Physical Chemistry Chemical Physics ◽

10.1039/c4cp05007j ◽

2015 ◽

Vol 17 (2) ◽

pp. 888-895 ◽

Cited By ~ 71

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.

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Copper atoms embedded in hexagonal boron nitride as potential catalysts for CO oxidation: a first-principles investigation

RSC Advances ◽

10.1039/c4ra06436d ◽

2014 ◽

Vol 4 (73) ◽

pp. 38750-38760 ◽

Cited By ~ 40

Author(s):

Xin Liu ◽

Ting Duan ◽

Yanhui Sui ◽

Changgong Meng ◽

Yu Han

Keyword(s):

Charge Transfer ◽

Boron Nitride ◽

Co Oxidation ◽

First Principles ◽

Hexagonal Boron Nitride

The embedment in h-BN makes Cu states compatible to reactant states and facilitates the charge transfer for reaction to proceed.

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Adsorption of light mercaptans over metal (Co, Cu, Fe, Ni) doped hexagonal boron nitride nanosheets: a first-principles study

Journal of Molecular Modeling ◽

10.1007/s00894-019-4030-7 ◽

2019 ◽

Vol 25 (5) ◽

Cited By ~ 5

Author(s):

Zahra Moghadaszadeh ◽

Mohammad Reza Toosi ◽

Mohammad Reza Zardoost

Keyword(s):

Boron Nitride ◽

First Principles ◽

Hexagonal Boron Nitride ◽

Boron Nitride Nanosheets ◽

First Principles Study

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

RSC Advances ◽

10.1039/c4ra14482a ◽

2015 ◽

Vol 5 (14) ◽

pp. 10452-10459 ◽

Cited By ~ 36

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.

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