Hydrogen gas sensing performance of a carbon-doped boron nitride nanoribbon at elevated temperatures

Abstract

In this study, computational simulations were used to investigate the performance of a carbon-doped boron nitride nanoribbon (BC2NNR) for hydrogen (H2) gas sensing at elevated temperatures. The adsorption energy and charge transfer were calculated when H2 was simultaneously attached to carbon, boron, and both boron and nitrogen atoms. The sensing ability was further analyzed considering the variations in current–voltage (I–V) characteristics. The simulation results indicated that the energy bandgap of H2 on carbon, boron, and both boron and nitrogen exhibited a marginal effect during temperature variations. However, significant differences were observed in terms of adsorption energy at a temperature of 500 K, wherein the adsorption energy was increased by 99.62% of that observed at 298 K. Additionally, the evaluation of charge transfer indicated that the strongest binding site was achieved at high adsorption energies with high charge transfers. Analysis of the I–V characteristics verified that the currents were considerably affected, particularly when a certain concentration of H2 molecules was added at the highest sensitivity of 15.02% with a bias voltage of 3 V. The sensitivity at 298 K was lower than those observed at 500 and 1000 K. The study findings can form the basis for further experimental investigations on BC2NNR as a hydrogen sensor.

Boron-rich hybrid BCN nanoribbons for highly ambient uptake of H2S, HF, NH3, CO, CO2 toxic gases

“…Taib et al 74 investigated the performance of carbon-doped boron nitride nanoribbon (BC 2 NNR) for hydrogen gas (H 2 ) sensing at high temperatures (298 K, 500 K, and 1000 K). In their work, the adsorption energy, energy band gap, and sensitivity were calculated when H 2 was simultaneously attached to carbon, boron, and both boron and nitrogen atoms.…”

“…It shows that the changes in the lower conduction band and upper valence band are independent of temperature changes. 74 The highest energy band gap is related to a temperature of 1000 K (1.322 eV, Table 8) and pressure of 40 MPa (1.320 eV, Table 8). The sensitivity of 6-ABCNNR with 50%-C to the adsorption of CO molecule at different temperatures and pressures has little difference.…”

“…33%-C, but when CO molecule is adsorbed on B-rich 6-ABCNNR with 50%-C, it has the highest sensitivity factor.3.8. Effect of temperature and pressure on molecular adsorptionTaib et al74 investigated the performance of carbon-doped boron nitride nanoribbon (BC 2 NNR) for hydrogen gas (H 2 )…”