Enhancing biphenylene sensitivity for BF3 detection via nitrogen Doping: A DFT study

Computational and Theoretical Chemistry, Journal Year: 2024, Volume and Issue: unknown, P. 114865 - 114865

Published: Sept. 1, 2024

Language: Английский

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To Examine the Adsorption Behavior and Dissociation of Hydrogen Selenide (H₂Se) Gas on Pristine and Transition‐Metal (Fe, Mn)‐Doped Boron Nitride Nanosheets: A DFT Study

ChemistrySelect, Journal Year: 2024, Volume and Issue: 9(43)

Published: Nov. 1, 2024

Abstract In this study, the adsorption and dissociation of H 2 Segas on pristine transition metal (TM) atoms doped nanosheets have been investigated theoretically using density functional theory (DFT) calculations. To understand mechanics, we examined energy, charge transfer between adsorbent adsorbate, band structure, states (DoS), as well optical properties. The structural stability TM (Fe, Mn)‐ BN verified by finding cohesive energy. energies Se BN, Fe–BN, Mn–BN sheets are −0.012, −7.627, −10.001 eV, respectively; that is, gas get dissociated when interacted with Fe–BN nanosheets. relaxed geometrical structures complexes electron difference (EDD) map analysis displayed makes bond TM‐doped nanosheets, dissociated. Furthermore, viewed properties pure, gas‐adsorbed complex structure to demonstrate behavior. Therefore, our obtained results demonstrated Fe‐ Mn‐doped good candidates for gas.

Language: Английский

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The effect of double-doped (B, N) on graphene’s N2O4 gas adsorption performance: an ab initio study

Adsorption, Journal Year: 2024, Volume and Issue: 31(1)

Published: Dec. 16, 2024

Language: Английский

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The influence of carbon content to the band gap of ABC stacked trilayer hybridized graphene and hexagonal boron nitride

Carbon Trends, Journal Year: 2024, Volume and Issue: 17, P. 100413 - 100413

Published: Oct. 10, 2024

Language: Английский

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