Computational study of the effect of Fe-doping on the sensing characteristics of BC3 nano-sheet toward sulfur trioxide

Altimari U.S.; Mireya Romero Parra R.; Ketut Acwin N.; Majdi A.; Kadhim M.M.; Alawsi T.; Suksatan W.; Ahmadi Peyghan F. · Computational and Theoretical Chemistry (2022) · DOI: 10.1016/j.comptc.2022.113805

Resumen

Density functional theory (DFT) calculations were undertaken to investigate the effect of Fe-doping on the capability of a graphene-like BC3 nano-sheet (Fe@BC3NS) in detecting the gas SO3. The interaction of the pure BC3NS with SO3 was a physisorption, showing that it could not be used as a sensor. However, there was a considerable increase in the sensitivity and reactivity of the BC3NS after Fe was replaced with B. The adsorption energy of SO3 increased from 7.9 to 23.3 kcal/mol after doping Fe into the surface of the BC3NS. Moreover, there was a reduction in the energy gap of Fe@BC3NS (∼-38.9%) after SO3 was adsorbed, which increased the electrical conductivity to a great extent. Therefore, we found that Fe-doping increased the sensitivity of the BC3NS to SO3 with a short recovery time of 9.5 s at room temperature. Our theoretical results further supported the fact that metal@BC3 nano-structures have widespread practical applications.

Instituciones: Universidad Continental