TY - JOUR
T1 - Molecular interaction with defected h-BN
AU - Mondinos, Nicholas
AU - Altarawneh, Mohammednoor
AU - Amri, Amun
AU - Yun Hsien Liew, Willey
AU - Eddy Jai Poinern, Gerrard
AU - Jiang, Zhong Tao
N1 - Funding Information:
Nicholas Mondinos is grateful to the Australian Government for providing financial support under Australian Postgraduate Awards (APA) via Murdoch University. The National Computational Infrastructure (NCI) in Canberra as well as Pawsey Supercomputing Centre in Perth, Australia provided grants for the computational resources. Mohammednoor Altarawneh acknowledges a fund from The National Water and Energy Center (NWEC) at the United Arab Emirates University, UAEU (grant number: 12R124). Data availability, All data included in this study are available upon request by contact with the corresponding author.
Funding Information:
Nicholas Mondinos is grateful to the Australian Government for providing financial support under Australian Postgraduate Awards (APA) via Murdoch University. The National Computational Infrastructure (NCI) in Canberra as well as Pawsey Supercomputing Centre in Perth, Australia provided grants for the computational resources. Mohammednoor Altarawneh acknowledges a fund from The National Water and Energy Center (NWEC) at the United Arab Emirates University, UAEU (grant number: 12R124).
Publisher Copyright:
© 2022 Elsevier B.V.
PY - 2022/11
Y1 - 2022/11
N2 - Density functional theory simulations studied molecular (Phenol, pyridine, oxygen, and carbon monoxide) interactions with defected h-BN (boron nitride) monolayer structures. The simulation comprised of a supercell modelling the monolayers which contained mono-vacancies (boron or nitrogen) and Stone-Wales defect. Predictions from this analysis indicate that h-BN with vacancies are more reactive to CO and phenol when compared with the Stone-Wales defected configurations. Reacted products entail semiconductor characteristics with a band gap residing in the range 2.6 to 3.96 eV. Outcomes herein reveal a relatively strong interaction of phenol and pyridine, in comparison with smaller diatomic O2 and CO, with defect BN surfaces. A wide array of properties was computed to elucidate an insight into the observed interactive behaviour, including Bader charge's; local atomic spin polarisation magnetic moments in the vacancy region, and energy band gap of the reaction outcome. These results should be useful in applications that target deployment of BN-based materials in optoelectronic devices, physical–chemical sensors.
AB - Density functional theory simulations studied molecular (Phenol, pyridine, oxygen, and carbon monoxide) interactions with defected h-BN (boron nitride) monolayer structures. The simulation comprised of a supercell modelling the monolayers which contained mono-vacancies (boron or nitrogen) and Stone-Wales defect. Predictions from this analysis indicate that h-BN with vacancies are more reactive to CO and phenol when compared with the Stone-Wales defected configurations. Reacted products entail semiconductor characteristics with a band gap residing in the range 2.6 to 3.96 eV. Outcomes herein reveal a relatively strong interaction of phenol and pyridine, in comparison with smaller diatomic O2 and CO, with defect BN surfaces. A wide array of properties was computed to elucidate an insight into the observed interactive behaviour, including Bader charge's; local atomic spin polarisation magnetic moments in the vacancy region, and energy band gap of the reaction outcome. These results should be useful in applications that target deployment of BN-based materials in optoelectronic devices, physical–chemical sensors.
KW - Bader charge
KW - Defects
KW - Density functional theory
KW - Magnetic moments
KW - Stone-Wales
KW - h-BN
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U2 - 10.1016/j.comptc.2022.113911
DO - 10.1016/j.comptc.2022.113911
M3 - Article
AN - SCOPUS:85140291969
VL - 1217
JO - Computational and Theoretical Chemistry
JF - Computational and Theoretical Chemistry
SN - 2210-271X
M1 - 113911
ER -