Adsorption of HF Gas on Pristine and Doped B36 Borophene: A DFT Study

Adsorption of hydrogen fluoride, a dangerous and toxic gas, on pristine borophene (B36) and Al-, Ga- and P-doped borophene were studied by density functional theory (DFT) using both WB97XD and PBEPBE. The adsorption energies, HOMO LUMO gaps and geometry properties were reported. The highest adsorption energy (Eads) belongs to HF/Al-borophene with the value of -19.73 kcal/mol and lowest Eads corresponds to HF/pristine borophene with the value of -5.50 kcal/mol. The highest change in Gap energy (Eg) belongs to HF/Al-doped system with +0.58 eV and the lowest change in Eg corresponds to HF/Ga-doped system with +0.01 eV. Our results suggest that Al-doped borophene could be used as gas sensor for HF.