{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"omics_type":["Unknown"],"volume":["10(31)"],"submitter":["Muhammad I"],"pubmed_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"],"journal":["ACS omega"],"pagination":["34633-34644"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC12355266"],"repository":["biostudies-literature"],"pubmed_title":["Enhanced Adsorption of Pentanal on M Atom (M = Mn, Cr)-Doped and Decorated Arsenene."],"pmcid":["PMC12355266"],"pubmed_authors":["Abdelmohsen SAM","Leilei Z","Mushtaq M","Alanazi MM","Laref A","Fang L","Muhammad I"],"additional_accession":[]},"is_claimable":false,"name":"Enhanced Adsorption of Pentanal on M Atom (M = Mn, Cr)-Doped and Decorated Arsenene.","description":"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","dates":{"release":"2025-01-01T00:00:00Z","publication":"2025 Aug","modification":"2026-05-09T18:04:30.267Z","creation":"2026-04-08T01:08:51.366Z"},"accession":"S-EPMC12355266","cross_references":{"pubmed":["40821553"],"doi":["10.1021/acsomega.5c03375"]}}