STUDY OF GAS ADSORPTION ON METAL-DOPED BOROPHENE: DFT SIMULATION CALCULATION

Abstract

This paper investigates the gas adsorption capacity of monolayer borophene through doping a metal atom in this borophene layer. The research method has been used is DFT simulation through dMol3 software package. In the article, the gas absorption quality of primordial borophene and different metal-doped borophene has been calculated. Thereby showing that borophene doped with transition metal atoms has better gas adsorption capacity than primitive borophene. The same is not true of the alkali and alkaline earth metals. This simulation calculation is a guide for applied research related to the manufacture of hazardous gas sensors