Acetone adsorption to (BeO)₁₂, (MgO)₁₂ and (ZnO)₁₂ nanoparticles and their graphene composites: a density functional theory (DFT) study

Abstract

Acetone, one of the most common VOCs, could cause serious air pollution and threat the human health whensomeone is exposed to certain concentration of acetone. Thereof, acetone detection and elimination in the airwas significant to prohibit the hazard of acetone. Acetone adsorbed to (BeO)12, (MgO)12and (ZnO)12nano-particles and their graphene composites was detailed studied by density functional theory. The adsorption en-ergy of acetone to (MO)12(M = Be, Mg, Zn) nanoparticles and their graphene composites were high, whichmeans that all the adsorbents are eligible for acetone adsorption. The variation of band gap was utilized todescribe the sensibility to acetone. It was found that the (ZnO)12nanoparticle and its graphene composite werenot sensitive to the acetone, while the (BeO)12and (MgO)12, as well as their graphene composites, were sensitiveto acetone. Among the (BeO)12-graphene and (MgO)12-graphene, the latter exhibits more sensitive than theformer. The conventional transition state theory was been took to estimate the recovery time. According to ourcalculation, (BeO)12and (ZnO)12nanoparticles and all (MO)12graphene composites have too long recovery timefor the high adsorption energy hampering the recovery of the adsorbents. Contrastingly, (MgO)12nanoparticle issensitive to acetone and has receivable recovery time. Therefore, (BeO)12, (MgO)12and (ZnO)12nanoparticlesand their graphene composites may be potential adsorbents for acetone adsorption for their relatively highadsorption energy. The (MgO)12nanoparticle could be an excellent gas sensor for detecting acetone due to thesensitivity acetone and receivable recovery time.