Enhanced Adsorption of Pentanal on M Atom (M = Mn, Cr)-Doped and Decorated Arsenene.

ABSTRACT: The adsorption of pentanal (PL), a volatile organic compound (VOC), is investigated on M (M = Mn, Cr) atom-modified arsenene systems using dispersion-corrected density functional theory (DFT+D3) calculations. Mn/Cr doping and/or Mn/Cr decoration strongly influences the electronic properties of arsenene and transform it into a narrow band gap semiconductor or half-metal with significant induced magnetism. The PL molecule is physically adsorbed on arsenene owing to the strong Coulomb repulsion of arsenic (As) atoms toward the molecule. Incorporating M atoms profoundly enhances the sensitivity of arsenene toward PL by forming a strong bridge between the M atom of the adsorbent and the O atom of the molecule. The Mn-doped arsenene (Mn-dp-As) and Cr-dp-As show a strong affinity for pentanal wit

SUBMITTER: Muhammad I 

PROVIDER: S-EPMC12355266 | biostudies-literature | 2025 Aug

REPOSITORIES: biostudies-literature