Due to the association of Methyl tert-butyl ether (MTBE) with groundwater contamination and environmental concerns, fuel additive, as well as its recognized health hazards, including respiratory and central nervous system effects upon exposure, the implementation of mitigating measures becomes imperative on a global scale, particularly through the utilization of nano-oriented materials. Hence, to account for the sensitivity, detection, and adsorption of methyl tert-butyl ether (MTBE) pollutant, this research attempts to investigate the potentials of silicon-doped graphene (Si@GP), engineered along with boron, nitrogen, and phosphorous atoms by employing density functional at the ωB97XD/def2vsp level of theory. Interestingly, results from several quantum descriptors were analyzed for comprehensive knowledge of the interaction between the adsorption complexes. The examined systems (MTBE-Si@GP, MTBE-SiB-GP, MTBE-SiN-GP, and MTBE-SiP-GP) produced Fermi energy values of 0.4531 eV, 0.4531 eV, 0.5274 eV, and 0.3936 eV respectively, providing valuable insights into their electronic structure and sensitivity to MTBE. Subsequent calculations revealed that MTBE-SiP-GP had a work function of 0.3936 eV, making it a superior surface for sensing MTBE compared to other surfaces considered. The adsorption energies for MTBE-Si@GP, MTBE-SiB-GP, MTBE-SiN-GP, and MTBE-SiP-GP were 8.004 eV, 7.159 eV, 7.785 eV, and 5.027 eV, respectively. Despite their physisorption prowess, MTBE-SiP-GP was highlighted as the preferable absorbent at the BSSE level. Consequently, the overall analysis identified silicon and phosphorous doped system (SiP-GP) as a favorable adsorbent for selectivity, detection, and adsorption of MTBE liquified gas.
