{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,3]],"date-time":"2026-09-03T07:15:52Z","timestamp":1788419752193,"version":"build-2803163510"},"reference-count":60,"publisher":"Frontiers Media SA","license":[{"start":{"date-parts":[[2026,9,3]],"date-time":"2026-09-03T00:00:00Z","timestamp":1788393600000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"content-domain":{"domain":["frontiersin.org"],"crossmark-restriction":true},"short-container-title":["Front. Chem."],"abstract":"<jats:p>\n                    Hydrogen is a key alternative to fossil fuels and plays a crucial role in industrial hydrogenation. This study employs first-principles density functional theory (DFT) simulations to investigate transition-metal-decorated Al\n                    <jats:sub>12<\/jats:sub>\n                    N\n                    <jats:sub>12<\/jats:sub>\n                    single-atom catalysts (SACs) for H\n                    <jats:sub>2<\/jats:sub>\n                    adsorption and dissociation. Interaction energy calculations indicate excellent thermodynamic stability of the catalysts, with Ti@Al\n                    <jats:sub>12<\/jats:sub>\n                    N\n                    <jats:sub>12<\/jats:sub>\n                    exhibiting the strongest interaction energy of \u22122.56\u00a0eV. Natural bond orbital (NBO) and frontier molecular orbital (FMO) analyses reveal significant electron transfer from TM atoms to Al\n                    <jats:sub>12<\/jats:sub>\n                    N\n                    <jats:sub>12<\/jats:sub>\n                    , and a reduction of the HOMO-LUMO gap from 3.86\u00a0eV to 1.72\u00a0eV. The Ti@Al\n                    <jats:sub>12<\/jats:sub>\n                    N\n                    <jats:sub>12<\/jats:sub>\n                    catalyst exhibits the lowest activation barrier, 0.005\u00a0eV, for H\n                    <jats:sub>2<\/jats:sub>\n                    dissociation. Mechanistic insights indicate that atomic hydrogen (2H*) is more stable than molecular H\n                    <jats:sub>2<\/jats:sub>\n                    , with an energy release up to \u22121.64\u00a0eV. Bidirectional IRC calculations validated the H\n                    <jats:sub>2<\/jats:sub>\n                    dissociation pathways on TM@Al\n                    <jats:sub>12<\/jats:sub>\n                    N\n                    <jats:sub>12<\/jats:sub>\n                    catalysts. The blue patches in IRI analysis confirm covalent interactions between hydrogen and TM atoms. This study provides insights into designing efficient SACs for hydrogen dissociation.\n                  <\/jats:p>","DOI":"10.3389\/fchem.2026.1879125","type":"journal-article","created":{"date-parts":[[2026,9,3]],"date-time":"2026-09-03T06:42:18Z","timestamp":1788417738000},"update-policy":"https:\/\/doi.org\/10.3389\/crossmark-policy","source":"Crossref","is-referenced-by-count":0,"title":["Exploring the catalytic potential of transition metal decorated Al12N12 nanocages as a single atom catalyst for efficient hydrogen adsorption and dissociation reaction"],"prefix":"10.3389","volume":"14","author":[{"given":"Ali","family":"Hussain","sequence":"first","affiliation":[{"name":"Department of Chemical and Environmental Engineering, Faculty of Science and Engineering, University of Nottingham","place":["Ningbo, China"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Aaiza","family":"Saif","sequence":"additional","affiliation":[{"name":"Department of Chemistry, University of Okara","place":["Okara, Pakistan"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Abrar","family":"Qadir","sequence":"additional","affiliation":[{"name":"School of Chemistry and Molecular Engineering East China University of Science and Technology","place":["Shanghai, China"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Fizza","family":"Anjum","sequence":"additional","affiliation":[{"name":"Department of Chemistry, University of Okara","place":["Okara, Pakistan"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Hamna","family":"Sharif","sequence":"additional","affiliation":[{"name":"Department of Chemistry, University of Okara","place":["Okara, Pakistan"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Muhammad","family":"Sajjad","sequence":"additional","affiliation":[{"name":"Department of Chemical and Environmental Engineering, Faculty of Science and Engineering, University of Nottingham","place":["Ningbo, China"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Abdur","family":"Rauf","sequence":"additional","affiliation":[{"name":"Department of Chemistry, University of Sahiwal","place":["Sahiwal, Pakistan"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Mazhar Amjad","family":"Gilani","sequence":"additional","affiliation":[{"name":"Department of Chemistry, COMSATS University Islamabad, Lahore Campus","place":["Lahore, Pakistan"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Junaid","family":"Yaqoob","sequence":"additional","affiliation":[{"name":"Department of Chemistry, University of Okara","place":["Okara, Pakistan"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1965","published-online":{"date-parts":[[2026,9,3]]},"reference":[{"key":"B1","doi-asserted-by":"publisher","first-page":"109620","DOI":"10.1016\/j.rser.2019.109620","article-title":"Hydrogen as an energy vector","volume":"120","author":"Abdin","year":"2020","journal-title":"Renew. 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