{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,17]],"date-time":"2026-10-17T23:18:17Z","timestamp":1792279097152,"version":"4.4.0"},"reference-count":60,"publisher":"Wiley","issue":"15","license":[{"start":{"date-parts":[[2026,8,13]],"date-time":"2026-08-13T00:00:00Z","timestamp":1786579200000},"content-version":"vor","delay-in-days":12,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"},{"start":{"date-parts":[[2026,8,1]],"date-time":"2026-08-01T00:00:00Z","timestamp":1785542400000},"content-version":"tdm","delay-in-days":0,"URL":"http:\/\/doi.wiley.com\/10.1002\/tdm_license_1.1"}],"funder":[{"DOI":"10.13039\/501100001843","name":"Science and Engineering Research Board","doi-asserted-by":"publisher","award":["CRG\/2022\/002475"],"award-info":[{"award-number":["CRG\/2022\/002475"]}],"id":[{"id":"10.13039\/501100001843","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["aces.onlinelibrary.wiley.com"],"crossmark-restriction":true},"short-container-title":["Chemistry \u0097 An Asian Journal"],"published-print":{"date-parts":[[2026,8]]},"abstract":"<jats:title>ABSTRACT<\/jats:title>\n                  <jats:p>\n                    This work presents computational insights into the cooperative adsorption and storage of hydrogen and methane gas in scandium (Sc) decorated [5]cycloparaphenylene ([5]CPP) nanohoops using first principles calculations supplemented with Grimme's dispersion correction (DFT+D3). The Sc atoms were functionalized over the [5]CPP molecule with an average binding energy of 1.53\u00a0eV. A single Sc atom can store up to five hydrogen molecules and four methane molecules in quasi\u2010molecular form. The calculated average adsorption energies vary between 0.21 and 0.353\u00a0eV\/H\n                    <jats:sub>2<\/jats:sub>\n                    and 0.263 and 0.243\u00a0eV\/CH\n                    <jats:sub>4<\/jats:sub>\n                    . At low temperature and pressure, the system exhibits a maximum gravimetric capacity of 7.68 wt% and 34.64 wt% for hydrogen and methane, respectively. The calculated van't Hoff temperature for hydrogen molecules shows a minimum at 296.9 K under 1 atm pressure. The desorption of H\n                    <jats:sub>2<\/jats:sub>\n                    molecules from the [5]CPP starts at around 300 K, and complete desorption occurs at more than 500 K. The host system is thermally stable, as evidenced by the atom\u2010centered density matrix propagation molecular dynamics (ADMP\u2010MD) simulations at different temperatures. Our calculations predict that Sc\u2010functionalized [5]CPP can be a promising catalyst for efficient H\n                    <jats:sub>2<\/jats:sub>\n                    and CH\n                    <jats:sub>4<\/jats:sub>\n                    storage, providing useful insights for its applications in sustainable energy.\n                  <\/jats:p>","DOI":"10.1002\/asia.70942","type":"journal-article","created":{"date-parts":[[2026,8,13]],"date-time":"2026-08-13T14:33:00Z","timestamp":1786631580000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":1,"title":["Synergistic H\n                    <sub>2<\/sub>\n                    \u2500CH\n                    <sub>4<\/sub>\n                    Co\u2010Adsorption on Scandium\u2010Decorated [5]Cycloparaphenylene Nanohoops for Gas Storage Application"],"prefix":"10.1002","volume":"21","author":[{"ORCID":"https:\/\/orcid.org\/0009-0007-0856-6286","authenticated-orcid":false,"given":"Smruti Ranjan","family":"Parida","sequence":"first","affiliation":[{"name":"Computational Materials Research Lab Department of Physics Indian Institute of Technology (Indian School of Mines)  Dhanbad Jharkhand India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Soumendra Kumar","family":"Das","sequence":"additional","affiliation":[{"name":"Computational Materials Research Lab Department of Physics Indian Institute of Technology (Indian School of Mines)  Dhanbad Jharkhand India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-5014-0824","authenticated-orcid":false,"given":"Paramjit","family":"Kour","sequence":"additional","affiliation":[{"name":"Department of Physics Birla Institute of Technology  Patna Bihar India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-7945-5187","authenticated-orcid":false,"given":"Sridhar","family":"Sahu","sequence":"additional","affiliation":[{"name":"Computational Materials Research Lab Department of Physics Indian Institute of Technology (Indian School of Mines)  Dhanbad Jharkhand India"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","published-online":{"date-parts":[[2026,8,13]]},"reference":[{"key":"e_1_2_9_2_1","doi-asserted-by":"publisher","DOI":"10.1038\/35104634"},{"key":"e_1_2_9_3_1","unstructured":"Hydrogen Materials Advanced Research Consortium Developing Materials\u2010Based Solutions for Low\u2010Cost Hydrogen Storage https:\/\/www.hymarc.org\/(Accessed August 2025)."},{"key":"e_1_2_9_4_1","unstructured":"DoE Technical System Targets For Onboard Hydrogen Storage For Light\u2010Duty Fuel Cell Vehicles https:\/\/www.energy.gov\/eere\/fuelcells\/hydrogen\u2010storage Accessed August 2025."},{"key":"e_1_2_9_5_1","doi-asserted-by":"publisher","DOI":"10.1021\/ie0498394"},{"key":"e_1_2_9_6_1","doi-asserted-by":"publisher","DOI":"10.1038\/nature03457"},{"key":"e_1_2_9_7_1","doi-asserted-by":"publisher","DOI":"10.1021\/ja049408c"},{"key":"e_1_2_9_8_1","doi-asserted-by":"publisher","DOI":"10.1021\/prechem.3c00121"},{"key":"e_1_2_9_9_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.orglett.5c03286"},{"key":"e_1_2_9_10_1","doi-asserted-by":"publisher","DOI":"10.1021\/jacs.5c06942"},{"key":"e_1_2_9_11_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.cej.2024.154091"},{"key":"e_1_2_9_12_1","doi-asserted-by":"publisher","DOI":"10.1002\/anie.202102095"},{"key":"e_1_2_9_13_1","doi-asserted-by":"publisher","DOI":"10.1002\/anie.202407034"},{"key":"e_1_2_9_14_1","doi-asserted-by":"publisher","DOI":"10.1021\/jz1015372"},{"key":"e_1_2_9_15_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.fuel.2025.136061"},{"key":"e_1_2_9_16_1","doi-asserted-by":"publisher","DOI":"10.1002\/est2.70093"},{"key":"e_1_2_9_17_1","doi-asserted-by":"publisher","DOI":"10.1039\/B821698C"},{"key":"e_1_2_9_18_1","doi-asserted-by":"publisher","DOI":"10.1039\/C8TA01909F"},{"key":"e_1_2_9_19_1","doi-asserted-by":"publisher","DOI":"10.1021\/cr200217c"},{"key":"e_1_2_9_20_1","doi-asserted-by":"publisher","DOI":"10.1039\/C2CS35251F"},{"key":"e_1_2_9_21_1","doi-asserted-by":"publisher","DOI":"10.1021\/ja4045289"},{"key":"e_1_2_9_22_1","doi-asserted-by":"publisher","DOI":"10.1021\/jp1044139"},{"key":"e_1_2_9_23_1","doi-asserted-by":"publisher","DOI":"10.1021\/jp064428h"},{"key":"e_1_2_9_24_1","doi-asserted-by":"publisher","DOI":"10.1021\/jp205241n"},{"key":"e_1_2_9_25_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.ijhydene.2026.154070"},{"key":"e_1_2_9_26_1","unstructured":"Advanced Research Projects Agency\u2014Energy DOE M.Methane Opportunities For Vehicular Energy (MOVE) Program Overview(2012)http:\/\/arpae.energy.gov\/sites\/default\/les\/documents\/les\/MOVE_ProgramOverview.pdf Accessed October 2025."},{"key":"e_1_2_9_27_1","doi-asserted-by":"publisher","DOI":"10.3390\/en15062265"},{"key":"e_1_2_9_28_1","doi-asserted-by":"publisher","DOI":"10.1021\/jp068484u"},{"key":"e_1_2_9_29_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.energyfuels.1c02404"},{"key":"e_1_2_9_30_1","doi-asserted-by":"publisher","DOI":"10.2298\/TSCI120119100H"},{"key":"e_1_2_9_31_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.advwatres.2022.104165"},{"key":"e_1_2_9_32_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.est.2023.106973"},{"key":"e_1_2_9_33_1","doi-asserted-by":"publisher","DOI":"10.3390\/en16062621"},{"key":"e_1_2_9_34_1","doi-asserted-by":"publisher","DOI":"10.1021\/acsomega.3c06475"},{"key":"e_1_2_9_35_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.ijhydene.2023.11.258"},{"key":"e_1_2_9_36_1","doi-asserted-by":"publisher","DOI":"10.1021\/ja512271p"},{"key":"e_1_2_9_37_1","doi-asserted-by":"publisher","DOI":"10.1002\/anie.201508003"},{"key":"e_1_2_9_38_1","doi-asserted-by":"publisher","DOI":"10.1002\/anie.202421459"},{"key":"e_1_2_9_39_1","doi-asserted-by":"publisher","DOI":"10.1039\/D5SC03476K"},{"key":"e_1_2_9_40_1","doi-asserted-by":"publisher","DOI":"10.1002\/anie.202402608"},{"key":"e_1_2_9_41_1","doi-asserted-by":"publisher","DOI":"10.1021\/ja413214q"},{"key":"e_1_2_9_42_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.ijhydene.2025.151167"},{"key":"e_1_2_9_43_1","unstructured":"M. J.Frisch G. W.Trucks H. B.Schlegel et\u00a0al. (2013) Gaussian 09 revision E.01. Wallingford CT: Gaussian Inc."},{"key":"e_1_2_9_44_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.comptc.2019.112506"},{"key":"e_1_2_9_45_1","doi-asserted-by":"publisher","DOI":"10.1039\/B810189B"},{"key":"e_1_2_9_46_1","doi-asserted-by":"publisher","DOI":"10.1007\/s00214\u2010007\u20100310\u2010x"},{"key":"e_1_2_9_47_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.1372182"},{"key":"e_1_2_9_48_1","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.22885"},{"key":"e_1_2_9_49_1","doi-asserted-by":"publisher","DOI":"10.1063\/5.0216272"},{"key":"e_1_2_9_50_1","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.20823"},{"key":"e_1_2_9_51_1","volume-title":"CRC Handbook of Chemistry and Physics (Vol. 85)","author":"Lide D. R.","year":"2004"},{"key":"e_1_2_9_52_1","doi-asserted-by":"publisher","DOI":"10.1021\/ja807126u"},{"key":"e_1_2_9_53_1","doi-asserted-by":"publisher","DOI":"10.1021\/ja960582d"},{"key":"e_1_2_9_54_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.jorganchem.2009.05.027"},{"key":"e_1_2_9_55_1","doi-asserted-by":"publisher","DOI":"10.1021\/ja100936w"},{"key":"e_1_2_9_56_1","doi-asserted-by":"publisher","DOI":"10.1021\/ct100641a"},{"key":"e_1_2_9_57_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.458517"},{"key":"e_1_2_9_58_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.ijhydene.2022.06.242"},{"key":"e_1_2_9_59_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.ijhydene.2023.11.314"},{"key":"e_1_2_9_60_1","unstructured":"NIST Chemistry Webbook. NIST Standard Reference Database https:\/\/webbook.nist.gov\/chemistry\/fluid\/."},{"key":"e_1_2_9_61_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.ijhydene.2025.151634"}],"container-title":["Chemistry \u2013 An Asian Journal"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/aces.onlinelibrary.wiley.com\/doi\/pdf\/10.1002\/asia.70942","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/aces.onlinelibrary.wiley.com\/doi\/full-xml\/10.1002\/asia.70942","content-type":"application\/xml","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/aces.onlinelibrary.wiley.com\/doi\/pdf\/10.1002\/asia.70942","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,8,14]],"date-time":"2026-08-14T08:25:47Z","timestamp":1786695947000},"score":1,"resource":{"primary":{"URL":"https:\/\/aces.onlinelibrary.wiley.com\/doi\/10.1002\/asia.70942"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,8]]},"references-count":60,"journal-issue":{"issue":"15","published-print":{"date-parts":[[2026,8]]}},"alternative-id":["10.1002\/asia.70942"],"URL":"https:\/\/doi.org\/10.1002\/asia.70942","archive":["Portico"],"relation":{},"ISSN":["1861-4728","1861-471X"],"issn-type":[{"value":"1861-4728","type":"print"},{"value":"1861-471X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2026,8]]},"assertion":[{"value":"2026-03-12","order":0,"name":"received","label":"Received","group":{"name":"publication_history","label":"Publication History"}},{"value":"2026-07-28","order":2,"name":"accepted","label":"Accepted","group":{"name":"publication_history","label":"Publication History"}},{"value":"2026-08-13","order":3,"name":"published","label":"Published","group":{"name":"publication_history","label":"Publication History"}}],"article-number":"e70942"}}