{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,8,13]],"date-time":"2026-08-13T13:34:24Z","timestamp":1786628064619,"version":"build-2736575974"},"reference-count":46,"publisher":"American Chemical Society (ACS)","issue":"32","license":[{"start":{"date-parts":[[2026,7,30]],"date-time":"2026-07-30T00:00:00Z","timestamp":1785369600000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2026,7,30]],"date-time":"2026-07-30T00:00:00Z","timestamp":1785369600000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2026,7,30]],"date-time":"2026-07-30T00:00:00Z","timestamp":1785369600000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-045"}],"funder":[{"DOI":"10.13039\/501100001691","name":"Japan Society for the Promotion of Science","doi-asserted-by":"publisher","award":["JP24K01429"],"award-info":[{"award-number":["JP24K01429"]}],"id":[{"id":"10.13039\/501100001691","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001691","name":"Japan Society for the Promotion of Science","doi-asserted-by":"publisher","award":["JP24KK0110"],"award-info":[{"award-number":["JP24KK0110"]}],"id":[{"id":"10.13039\/501100001691","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001691","name":"Japan Society for the Promotion of Science","doi-asserted-by":"publisher","award":["JP25K08557"],"award-info":[{"award-number":["JP25K08557"]}],"id":[{"id":"10.13039\/501100001691","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2026,8,13]]},"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>The water (D2O) storage ability and mechanism of aluminum\u2013silicon composite oxide clusters were investigated using gas-phase thermal desorption spectrometry and quantum chemical calculations. Thermally stable compositions were identified for closed-shell species containing one or two Al atoms, namely AlSimO2m+1(D2O)i+ and Al2SimO2m+3(D2O)iD+, respectively. The temperature dependence of D2O desorption from AlSimO2m+1(D2O)i+ was then analyzed to elucidate the nature of water binding. In these oxide clusters, Si and Al atoms preferentially adopt tetrahedral coordination geometries. Upon adsorption, D2O initially undergoes dissociative adsorption, followed by molecular adsorption involving coordination and hydrogen bonding. D2O molecules preferentially coordinate to Al atoms, whereas coordination to Si atoms is not observed. In some cases, different D2O adsorption structures are energetically competitive, with similar energies simulated for coordination and hydrogen bonding configurations. This suggests enhanced flexibility in D2O storage forms, probably originating from the greater structural complexity of the Al\u2013Si mixed oxide system compared to those of the Al or Si oxide clusters. This behavior indicates a synergistic effect rather than a simple integration of the individual features of Al and Si atoms.<\/jats:p>","DOI":"10.1021\/acs.jpca.6c02119","type":"journal-article","created":{"date-parts":[[2026,8,4]],"date-time":"2026-08-04T13:23:02Z","timestamp":1785849782000},"page":"6327-6334","source":"Crossref","is-referenced-by-count":0,"title":["Water Storage Forms\nof Aluminum\u2013Silicon Composite\nOxide Cluster Cations in the Gas Phase"],"prefix":"10.1021","volume":"130","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-7127-1487","authenticated-orcid":true,"given":"Toshiaki","family":"Nagata","sequence":"first","affiliation":[{"name":"The University of Tokyo , , Komaba, Meguro , ,","place":["Tokyo, Japan, 153-8902"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-8860-6354","authenticated-orcid":true,"given":"Fumitaka","family":"Mafune\u0301","sequence":"additional","affiliation":[{"name":"The University of Tokyo , , Komaba, Meguro , ,","place":["Tokyo, Japan, 153-8902"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2026,7,30]]},"reference":[{"key":"2026081308265856800_cit1","doi-asserted-by":"publisher","first-page":"1309","DOI":"10.1111\/j.1945-5100.2000.tb01518.x","article-title":"Source regions and timescales for\nthe delivery of water to the Earth","volume":"35","author":"Morbidelli","year":"2000","journal-title":"Meteorit.\nPlanet. Sci."},{"key":"2026081308265856800_cit2","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1016\/j.svgl.2004.12.022","article-title":"Radial migration and\ndehydration of phyllosilicates\nin the solar nebula","volume":"231","author":"Ciesla","year":"2005","journal-title":"Earth Planet. Sci. Lett."},{"key":"2026081308265856800_cit3","doi-asserted-by":"publisher","first-page":"519","DOI":"10.1111\/j.1945-5100.2005.tb00960.x","article-title":"Origin\nof water in the terrestrial planets","volume":"40","author":"Drake","year":"2005","journal-title":"Meteorit.\nPlanet. Sci."},{"key":"2026081308265856800_cit4","doi-asserted-by":"publisher","DOI":"10.1126\/science.abn7850","article-title":"Samples returned from the asteroid Ryugu are similar\nto Ivuna-type carbonaceous meteorites","volume":"379","author":"Yokoyama","year":"2023","journal-title":"Science"},{"key":"2026081308265856800_cit5","doi-asserted-by":"publisher","first-page":"479","DOI":"10.1038\/nature03088","article-title":"The building\nblocks of planets within the \u201cterrestrial\u201d region of\nprotoplanetary disks","volume":"432","author":"van Boekel","year":"2004","journal-title":"Nature"},{"key":"2026081308265856800_cit6","doi-asserted-by":"publisher","first-page":"177","DOI":"10.2113\/gselements.12.3.177","article-title":"Composition of Cosmic Dust: Sources\nand Implications for the Early Solar System","volume":"12","author":"Flynn","year":"2016","journal-title":"Elements"},{"key":"2026081308265856800_cit7","doi-asserted-by":"publisher","first-page":"312","DOI":"10.1126\/science.aac6397","article-title":"Flux and composition of interstellar\ndust at Saturn from Cassini\u2019s Cosmic Dust Analyzer","volume":"352","author":"Altobelli","year":"2016","journal-title":"Science"},{"key":"2026081308265856800_cit8","doi-asserted-by":"publisher","first-page":"75","DOI":"10.1038\/ngeo2306","article-title":"Lower-mantle water\nreservoir implied by the extreme\nstability of a hydrous aluminosilicate","volume":"8","author":"Pamato","year":"2015","journal-title":"Nat.\nGeosci."},{"key":"2026081308265856800_cit9","doi-asserted-by":"publisher","first-page":"9","DOI":"10.1038\/ngeo2326","article-title":"Mantle hydration","volume":"8","author":"Nishi","year":"2015","journal-title":"Nat. Geosci."},{"key":"2026081308265856800_cit10","doi-asserted-by":"publisher","first-page":"589","DOI":"10.1038\/309589a0","article-title":"The active\nsite of acidic aluminosilicate\ncatalysts","volume":"309","author":"Haag","year":"1984","journal-title":"Nature"},{"key":"2026081308265856800_cit11","doi-asserted-by":"publisher","first-page":"5273","DOI":"10.1021\/acssuschemeng.7b04923","article-title":"Synthesis and Catalytic Properties\nof New Sustainable Aluminosilicate Heterogeneous Catalysts Derived\nfrom Fly Ash","volume":"6","author":"Alzeer","year":"2018","journal-title":"ACS Sustainable Chem. Eng."},{"key":"2026081308265856800_cit12","doi-asserted-by":"publisher","first-page":"102994","DOI":"10.1016\/j.jece.2019.102994","article-title":"Silica-alumina composite\nas an effective adsorbent\nfor the removal of metformin from water","volume":"7","author":"Alnajjar","year":"2019","journal-title":"J.\nEnviron. Chem. Eng."},{"key":"2026081308265856800_cit13","doi-asserted-by":"publisher","first-page":"858","DOI":"10.1021\/je000201i","article-title":"Adsorption of Water\nVapor on Silica, Alumina, and Their\nMixed Oxide Aerogels","volume":"46","author":"Knez","year":"2001","journal-title":"J. Chem. Eng. Data"},{"key":"2026081308265856800_cit14","doi-asserted-by":"publisher","first-page":"9255","DOI":"10.1039\/c2cp40660h","article-title":"Gas phase metal cluster model systems for heterogeneous\ncatalysis","volume":"14","author":"Lang","year":"2012","journal-title":"Phys. Chem. Chem. Phys."},{"key":"2026081308265856800_cit15","doi-asserted-by":"publisher","first-page":"2336","DOI":"10.1002\/anie.200461698","article-title":"Gas-Phase Catalysis by Atomic and Cluster Metal Ions:\nThe Ultimate Single-Site Catalysts","volume":"44","author":"Bo\u0308hme","year":"2005","journal-title":"Angew. Chem.,\nInt. Ed."},{"key":"2026081308265856800_cit16","doi-asserted-by":"publisher","first-page":"139","DOI":"10.1021\/acs.jpca.5b08900","article-title":"Reaction Sites\nof CO on Size-Selected\nSilicon Oxide Cluster Anions: A Model Study of Chemistry in the Interstellar\nEnvironment","volume":"120","author":"Arakawa","year":"2016","journal-title":"J. Phys. Chem. A"},{"key":"2026081308265856800_cit17","doi-asserted-by":"publisher","first-page":"1245","DOI":"10.1063\/1.476675","article-title":"Atomic and\nelectronic\nstructure of neutral and charged SinOm clusters","volume":"109","author":"Nayak","year":"1998","journal-title":"J. Chem. Phys."},{"key":"2026081308265856800_cit18","doi-asserted-by":"publisher","first-page":"1705","DOI":"10.1021\/jp002046k","article-title":"Geometric and Electronic Structures\nof Silicon Oxide Clusters","volume":"105","author":"Chu","year":"2001","journal-title":"J. Phys. Chem. B"},{"key":"2026081308265856800_cit19","doi-asserted-by":"publisher","first-page":"6936","DOI":"10.1021\/jp027860h","article-title":"Structures and Fragmentations of Small Silicon Oxide Clusters by\nab Initio Calculations","volume":"107","author":"Lu","year":"2003","journal-title":"J. Phys. Chem. A"},{"key":"2026081308265856800_cit20","doi-asserted-by":"publisher","first-page":"1427","DOI":"10.1021\/nl049330y","article-title":"Thermodynamic\nStability of Discrete Fully Coordinated SiO2 Spherical\nand Elongated Nanocages","volume":"4","author":"Bromley","year":"2004","journal-title":"Nano Lett."},{"key":"2026081308265856800_cit21","doi-asserted-by":"publisher","first-page":"8151","DOI":"10.1021\/jp061517l","article-title":"Oxidation\nPattern of Small Silicon Oxide Clusters: Structures and Stability\nof Si6On (n = 1\u201312)","volume":"110","author":"Zang","year":"2006","journal-title":"J. Phys. Chem. A"},{"key":"2026081308265856800_cit22","doi-asserted-by":"publisher","first-page":"868","DOI":"10.1021\/jp109412u","article-title":"Structure and Stability of (TiO2)n, (SiO2)n,\nand Mixed TimSin\u2013mO2n [n = 2\u20135, m = 1 to (n \u2013 1)] Clusters","volume":"115","author":"Bandyopadhyay","year":"2011","journal-title":"J. Phys. Chem. A"},{"key":"2026081308265856800_cit23","doi-asserted-by":"publisher","first-page":"4450","DOI":"10.1103\/PhysRevLett.78.4450","article-title":"Si3Oy (y = 1\u20136)\nClusters: Models for Oxidation of Silicon Surfaces and Defect Sites\nin Bulk Oxide Materials","volume":"78","author":"Wang","year":"1997","journal-title":"Phys. Rev. Lett."},{"key":"2026081308265856800_cit24","doi-asserted-by":"publisher","first-page":"10880","DOI":"10.1021\/jp906084p","article-title":"Silicon Oxide Cluster Formation and\nStability in the\nLaser Ablation of SiO Targets","volume":"113","author":"Jadraque","year":"2009","journal-title":"J. Phys. Chem.\nA"},{"key":"2026081308265856800_cit25","doi-asserted-by":"publisher","first-page":"10790","DOI":"10.1021\/acs.jpcc.6b11689","article-title":"Adsorption\nand Subsequent Reaction\nof a Water Molecule on Silicate and Silica Cluster Anions","volume":"121","author":"Arakawa","year":"2017","journal-title":"J. Phys. Chem. C"},{"key":"2026081308265856800_cit26","doi-asserted-by":"publisher","first-page":"494","DOI":"10.1016\/S0009-2614(98)00287-5","article-title":"Analysis of thermally treated silica\ngel using Fourier transform ion cyclotron resonance mass spectrometry","volume":"288","author":"Lafargue","year":"1998","journal-title":"Chem. Phys. Lett."},{"key":"2026081308265856800_cit27","doi-asserted-by":"publisher","first-page":"2419","DOI":"10.1063\/1.482058","article-title":"Influence\nof hydrogen on the stability\nof positively charged silicon dioxide clusters","volume":"113","author":"Schenkel","year":"2000","journal-title":"J. Chem. Phys."},{"key":"2026081308265856800_cit28","doi-asserted-by":"publisher","first-page":"9518","DOI":"10.1021\/jp002695w","article-title":"Magic Numbers\nin Silicon Dioxide-Based\nClusters","volume":"104","author":"Xu","year":"2000","journal-title":"J. Phys. Chem. A"},{"key":"2026081308265856800_cit29","doi-asserted-by":"publisher","first-page":"114303","DOI":"10.1063\/1.1861889","article-title":"Novel structures and energy spectra of hydroxylated\n(SiO2)8-based clusters: Searching for the magic\n(SiO2)8O2H3\u2013 cluster","volume":"122","author":"Bromley","year":"2005","journal-title":"J. Chem. Phys."},{"key":"2026081308265856800_cit30","doi-asserted-by":"publisher","first-page":"20438","DOI":"10.1039\/c3cp53347f","article-title":"Hydroxylation\nof silica nanoclusters\n(SiO2)M(H2O)N, M = 4, 8, 16, 24: stability\nand structural trends","volume":"15","author":"Jelfs","year":"2013","journal-title":"Phys. Chem. Chem. Phys."},{"key":"2026081308265856800_cit31","doi-asserted-by":"publisher","first-page":"305","DOI":"10.1021\/acs.jpcc.5b09784","article-title":"ReaxFF Molecular Dynamics Simulations of Hydroxylation\nKinetics for Amorphous and Nano-Silica Structure, and Its Relations\nwith Atomic Strain Energy","volume":"120","author":"Yeon","year":"2016","journal-title":"J. Phys. Chem. C"},{"key":"2026081308265856800_cit32","doi-asserted-by":"publisher","first-page":"13345","DOI":"10.1002\/anie.201607864","article-title":"Thermal Methane Activation\nby [Si2O5]\u2022+ and [Si2O5H2]\u2022+: Reactivity Enhancement\nby Hydrogenation","volume":"55","author":"Sun","year":"2016","journal-title":"Angew. Chem., Int. Ed."},{"key":"2026081308265856800_cit33","doi-asserted-by":"publisher","first-page":"1154","DOI":"10.1021\/acsearthspacechem.3c00346","article-title":"Gas-Phase Production of Hydroxylated\nSilicon Oxide Cluster Cations: Structure, Infrared Spectroscopy, and\nAstronomical Relevance","volume":"8","author":"de Donato","year":"2024","journal-title":"ACS Earth Space Chem."},{"key":"2026081308265856800_cit34","doi-asserted-by":"publisher","first-page":"uoae020","DOI":"10.1093\/bulcsj\/uoae020","article-title":"Water storage\ncapacity of closed-shell\nsilicon oxyhydroxide cluster cations in the gas phase","volume":"97","author":"Nagata","year":"2024","journal-title":"Bull. Chem. Soc. Jpn."},{"key":"2026081308265856800_cit35","doi-asserted-by":"publisher","first-page":"8519","DOI":"10.1021\/acs.jpca.5c03666","article-title":"Water Storage\nCapacity and Mechanism of Aluminum Oxide Cluster Cations in the Gas\nPhase","volume":"129","author":"Nagata","year":"2025","journal-title":"J. Phys. Chem. A"},{"key":"2026081308265856800_cit36","doi-asserted-by":"publisher","first-page":"356","DOI":"10.1021\/acs.jpca.5b09531","article-title":"Rhodium Oxide\nCluster\nIons Studied by Thermal Desorption Spectrometry","volume":"120","author":"Mafune\u0301","year":"2016","journal-title":"J. Phys. Chem. A"},{"key":"2026081308265856800_cit37","unstructured":"Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Scalmani, G.; Barone, V.; Petersson, G. A.; Nakatsuji, H.; et al.; Gaussian\n16, Revision C.01, 2016."},{"key":"2026081308265856800_cit38","doi-asserted-by":"publisher","first-page":"5648","DOI":"10.1063\/1.464913","article-title":"Density-functional\nthermochemistry. III. The role of exact exchange","volume":"98","author":"Becke","year":"1993","journal-title":"J. Chem. Phys."},{"key":"2026081308265856800_cit39","doi-asserted-by":"publisher","first-page":"785","DOI":"10.1103\/PhysRevB.37.785","article-title":"Development\nof the Colle-Salvetti\ncorrelation-energy formula into a functional of the electron density","volume":"37","author":"Lee","year":"1988","journal-title":"Phys. Rev. B"},{"key":"2026081308265856800_cit40","doi-asserted-by":"publisher","first-page":"2257","DOI":"10.1063\/1.1677527","article-title":"Self-Consistent Molecular Orbital\nMethods. XII. Further Extensions of Gaussian-Type Basis Sets for Use\nin Molecular Orbital Studies of Organic Molecules","volume":"56","author":"Hehre","year":"1972","journal-title":"J. Chem. Phys."},{"key":"2026081308265856800_cit41","doi-asserted-by":"publisher","first-page":"213","DOI":"10.1007\/BF00533485","article-title":"The influence\nof polarization functions on molecular\norbital hydrogenation energies","volume":"28","author":"Hariharan","year":"1973","journal-title":"Theor. Chim.\nActa"},{"key":"2026081308265856800_cit42","doi-asserted-by":"publisher","first-page":"3654","DOI":"10.1063\/1.444267","article-title":"Self-consistent\nmolecular orbital\nmethods. XXIII. A polarization-type basis set for second-row elements","volume":"77","author":"Francl","year":"1982","journal-title":"J. Chem. Phys."},{"key":"2026081308265856800_cit43","doi-asserted-by":"publisher","first-page":"1456","DOI":"10.1002\/jcc.21759","article-title":"Effect of\nthe damping function in\ndispersion corrected density functional theory","volume":"32","author":"Grimme","year":"2011","journal-title":"J. Comput. Chem."},{"key":"2026081308265856800_cit44","doi-asserted-by":"publisher","first-page":"3297","DOI":"10.1039\/b508541a","article-title":"Balanced basis sets\nof split valence, triple zeta valence\nand quadruple zeta valence quality for H to Rn: Design and assessment\nof accuracy","volume":"7","author":"Weigend","year":"2005","journal-title":"Phys. Chem. Chem. Phys."},{"key":"2026081308265856800_cit45","doi-asserted-by":"publisher","first-page":"16291","DOI":"10.1021\/acs.jpcc.7b04119","article-title":"Thermal Analysis of Hydrated Gold Cluster Cations in\nthe Gas Phase","volume":"121","author":"Nagata","year":"2017","journal-title":"J. Phys. Chem. C"},{"key":"2026081308265856800_cit46","doi-asserted-by":"publisher","first-page":"239","DOI":"10.1016\/j.progsurf.2014.08.002","article-title":"Aluminosilicate\nand aluminosilicate\nbased polymer composites: Present status, applications and future\ntrends","volume":"89","author":"Lopes","year":"2014","journal-title":"Prog. Surf. Sci."}],"container-title":["The Journal of Physical\nChemistry A"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jpca.6c02119","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/jpcafh\/article-pdf\/130\/32\/6327\/66342569\/acs.jpca.6c02119.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"syndication"},{"URL":"https:\/\/pubs.acs.org\/jpcafh\/article-pdf\/130\/32\/6327\/66342569\/acs.jpca.6c02119.pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,8,13]],"date-time":"2026-08-13T12:53:45Z","timestamp":1786625625000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/jpcafh\/article\/130\/32\/6327\/5237396\/Water-Storage-Forms-of-Aluminum-Silicon-Composite"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,7,30]]},"references-count":46,"journal-issue":{"issue":"32","published-online":{"date-parts":[[2026,7,30]]},"published-print":{"date-parts":[[2026,8,13]]}},"URL":"https:\/\/doi.org\/10.1021\/acs.jpca.6c02119","relation":{},"ISSN":["1089-5639","1520-5215"],"issn-type":[{"value":"1089-5639","type":"print"},{"value":"1520-5215","type":"electronic"}],"subject":[],"published":{"date-parts":[[2026,7,30]]}}}