Hydroxyl Functionalization Effects on Carbene-Graphene for Enhanced Ammonia Gas Sensing.

ABSTRACT: DFT study of graphene functionalized via carbene was performed to identify the preferred -OH adsorption sites and to assess how hydroxylation affects adsorption of NH₃ gas. The carbene attaches to the graphene basal plane through a [2+1] cycloaddition, producing a local cyclopropane-like motif with a C-C bond. This modification introduces localized mid-gap states and asymmetric charge redistribution that create chemically active anchoring sites for -OH groups. We systematically scanned possible -OH adsorption sites and identified site-dependent binding energies. NH₃ preferentially anchors at the carbene center and is further stabilized by multidentate hydrogen bonding with neighboring -OH groups. Calculated NH₃ adsorption energies range from moderate values

SUBMITTER: Hassanian AA 

PROVIDER: S-EPMC12736345 | biostudies-literature | 2025 Dec

REPOSITORIES: biostudies-literature