biostudies-literatureUnknown10(31)Muhammad IThe 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 witACS omega34633-34644https://www.ebi.ac.uk/biostudies/studies/S-EPMC12355266biostudies-literatureEnhanced Adsorption of Pentanal on M Atom (M = Mn, Cr)-Doped and Decorated Arsenene.PMC12355266Abdelmohsen SAMLeilei ZMushtaq MAlanazi MMLaref AFang LMuhammad IfalseEnhanced Adsorption of Pentanal on M Atom (M = Mn, Cr)-Doped and Decorated Arsenene.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 wit2025-01-01T00:00:00Z2025 Aug2026-05-09T18:04:30.267Z2026-04-08T01:08:51.366ZS-EPMC123552664082155310.1021/acsomega.5c03375