Detection of hydroxymethanesulfonate (HMS) by transition metal-anchored fullerene nanoclusters

Herein, theoretical study on the adsorption and detection of hydroxymethanesulfonate ( HMS-CH 3 O 4 S ) gas onto the surfaces of transition metal dopedfullerene: C 23 Cr, C 23 Fe, C 23 Ni, C 23 Ti, and C 23 Zn nanomaterial has been conducted using the first-principle density functional theory (DFT) with theωB97XD/GEN/6-311++G(d,p)/LanL2DZ methods. The adsorbing properties of the transition metal doped fullerene have been evaluated via adsorption energy, quantum descriptors, natural bond orbital (NBO) analysis and sensor mechanisms. It was found that the adsorption energy follows a decreasing pattern: T1 (−2.2816 eV ) > C1 (−2.1809 eV ) > F1 (−1.7796) > N1 (−1.6868) > Z1 (−1.4967 eV). Due to negative adsorption enthalpy observed, the adsorption phenomenon is best described as chemisorptions. Smaller energy gap values of 3.621 and 4.235 eV associated with HMS@C 23 Cr (C1) and HMS@C 23 Ti ( T1 ) indicates relatively better conductivity, reactivity and sensitivity. Weak interactions have been studied via the reduced density gradient (RDG) and quantum theory of atoms in molecule (QTAIM) analysis which provides that weak van der Waal’s interaction was more intense in HMS-C 23 Cr (C1) and due to the presence of spike at the blue region of the RDG isosurface, strong hydrogen bond interaction was observed in HMS-C 23 Ti. Additionally, all the complexes portrayed partial covalent nature of interactions as a result of H ( r ) 0. This investigation confirmed that C 23 Cr and C 23 Ti surfaces possess better sensing properties as compared to their studied counterparts. Hence, the sensor material can be utilized in detecting HMS-CH 3 O 4 S .