The adsorption of molecules on 2D sheets is critical in various applications, including gas capture, pollutant removal, and chemical sensing. Due to their high surface area, tunable electronic properties, and chemical reactivity, graphene, BN-doped carbon materials, and transition metal dichalcogenides (TMDs) have been extensively studied for these purposes . In gas capture and storage, metal-doped graphene and BN-functionalized fullerenes strongly bind with CO 2 and H 2 O, making them ideal for carbon capture and environmental remediation. Additionally, selective adsorption properties enable these materials to be used in filtration systems to remove toxic pollutants from air and water . In a chemical sense, changes in electronic structure upon molecular adsorption allow for the real-time detection of vapour, leading to the development of highly sensitive and efficient chemoresistive and optical sensors. The adsorption energy (E ads ) of the molecule over a 2D sheet is calculated using the formula