{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,7,25]],"date-time":"2026-07-25T05:26:39Z","timestamp":1784957199152,"version":"3.55.0"},"reference-count":50,"publisher":"MDPI AG","issue":"3","license":[{"start":{"date-parts":[[2026,2,6]],"date-time":"2026-02-06T00:00:00Z","timestamp":1770336000000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Molecules"],"abstract":"<jats:p>Hydrogen energy has garnered widespread attention as a clean energy source. This study employs density functional theory (DFT) to systematically investigate the hydrogen storage performance of Ben(n = 10\u201312) clusters. The results reveal that hollow spherical Ben clusters exhibit excellent hydrogen storage capacity while maintaining good thermal stability even after H2 adsorption at room temperature. Specifically, Be10, Be11 and Be12 clusters can adsorb 26, 28, and 30 H2 molecules, achieving hydrogen storage densities of 31.96 wt%, 31.87 wt%, and 35.87 wt%, respectively\u2014far exceeding the U.S. Department of Energy\u2019s target of 5.5 wt%. Calculations indicate an average adsorption energy between 0.16 and 0.19 eV\/H2, which lies between physisorption and chemisorption. IGMH isosurface analysis confirms the physisorption characteristics of H2 molecules. PDOS analysis reveals that the hydrogen storage mechanism primarily originates from H2 molecular polarization and van der Waals forces arising from orbital hybridization between hydrogen atoms and the substrate. Desorption temperature calculations show that, above 216 K, this material demonstrates potential for reversible hydrogen storage. This study demonstrates that these three hollow spherical beryllium cluster systems are ideal candidates for achieving ultra-high-capacity reversible hydrogen storage.<\/jats:p>","DOI":"10.3390\/molecules31030566","type":"journal-article","created":{"date-parts":[[2026,2,6]],"date-time":"2026-02-06T11:10:38Z","timestamp":1770376238000},"page":"566","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":3,"title":["A DFT Study on Ben(n = 10\u201312) Clusters with Hydrogen Storage Capacity"],"prefix":"10.3390","volume":"31","author":[{"given":"Chunyu","family":"Yao","sequence":"first","affiliation":[{"name":"Department of Physics, College of Physics, Chengdu University of Technology, Chengdu 610059, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Shunping","family":"Shi","sequence":"additional","affiliation":[{"name":"Department of Physics, College of Physics, Chengdu University of Technology, Chengdu 610059, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Zhanjiang","family":"Duan","sequence":"additional","affiliation":[{"name":"Department of Physics, College of Physics, Chengdu University of Technology, Chengdu 610059, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Xiaoling","family":"Liu","sequence":"additional","affiliation":[{"name":"Department of Physics, College of Physics, Chengdu University of Technology, Chengdu 610059, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Kai","family":"Diao","sequence":"additional","affiliation":[{"name":"Yibin Campus, Chengdu Technological University, Yibin 644000, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Jiabao","family":"Hu","sequence":"additional","affiliation":[{"name":"Department of Physics, College of Physics, Chengdu University of Technology, Chengdu 610059, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Deliang","family":"Chen","sequence":"additional","affiliation":[{"name":"School of Physics and Electronic, Guizhou Education University, Guiyang 550018, China"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1968","published-online":{"date-parts":[[2026,2,6]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"3900","DOI":"10.1021\/cr050200z","article-title":"Hydrogen: An Overview","volume":"107","author":"Lubitz","year":"2007","journal-title":"Chem. Rev."},{"key":"ref_2","doi-asserted-by":"crossref","first-page":"353","DOI":"10.1038\/35104634","article-title":"Hydrogen-Storage Materials for Mobile Applications","volume":"414","author":"Schlapbach","year":"2001","journal-title":"Nature"},{"key":"ref_3","doi-asserted-by":"crossref","first-page":"39","DOI":"10.1063\/1.1878333","article-title":"The Hydrogen Economy","volume":"57","author":"Crabtree","year":"2004","journal-title":"Phys. Today"},{"key":"ref_4","doi-asserted-by":"crossref","first-page":"2845","DOI":"10.1016\/j.ijhydene.2020.08.212","article-title":"Hydrogen Energy Is Arousing Great Attention All over the World","volume":"46","author":"Sun","year":"2021","journal-title":"Int. J. Hydrogen Energy"},{"key":"ref_5","doi-asserted-by":"crossref","first-page":"11920","DOI":"10.1016\/j.ijhydene.2019.03.133","article-title":"Tuning the Reaction Mechanism and Hydrogenation\/Dehydrogenation Properties of 6Mg(NH2)2-9LiH System by Adding LiBH4","volume":"44","author":"Gizer","year":"2019","journal-title":"Int. J. Hydrogen Energy"},{"key":"ref_6","doi-asserted-by":"crossref","first-page":"6608","DOI":"10.1002\/anie.200806293","article-title":"Chemical and Physical Solutions for Hydrogen Storage","volume":"48","author":"Eberle","year":"2009","journal-title":"Angew. Chem. Int. Ed."},{"key":"ref_7","doi-asserted-by":"crossref","first-page":"212","DOI":"10.1016\/j.cplett.2012.11.015","article-title":"High-Capacity Hydrogen Storage of Na-Decorated Graphene with Boron Substitution: First-Principles Calculations","volume":"555","author":"Wang","year":"2013","journal-title":"Chem. Phys. Lett."},{"key":"ref_8","doi-asserted-by":"crossref","first-page":"1959","DOI":"10.1016\/j.ssc.2010.08.028","article-title":"Enhancement of Adsorption on a Boron-Doped Carbon System for Hydrogen Storage","volume":"150","author":"Lee","year":"2010","journal-title":"Solid State Commun."},{"key":"ref_9","doi-asserted-by":"crossref","first-page":"332","DOI":"10.1038\/35104599","article-title":"Alternative Energy Technologies","volume":"414","author":"Dresselhaus","year":"2001","journal-title":"Nature"},{"key":"ref_10","doi-asserted-by":"crossref","first-page":"1410","DOI":"10.1016\/j.ijhydene.2013.11.004","article-title":"Preparation, Characterization and Gas Permeation Properties of PDMS\/PEI Composite Asymmetric Membrane for Effective Separation of Hydrogen from H2\/CH4 Mixed Gas","volume":"39","author":"Kargari","year":"2014","journal-title":"Int. J. Hydrogen Energy"},{"key":"ref_11","doi-asserted-by":"crossref","first-page":"6588","DOI":"10.1016\/j.ijhydene.2014.02.009","article-title":"Influence of Coating Conditions on the H2 Separation Performance from H2\/CH4 Gas Mixtures by the PDMS\/PEI Composite Membrane","volume":"39","author":"Kargari","year":"2014","journal-title":"Int. J. Hydrogen Energy"},{"key":"ref_12","doi-asserted-by":"crossref","first-page":"1680","DOI":"10.1016\/j.jiec.2013.02.006","article-title":"Separation of Hydrogen from Methane by Asymmetric PEI Membranes","volume":"19","author":"Shamsabadi","year":"2013","journal-title":"J. Ind. Eng. Chem."},{"key":"ref_13","doi-asserted-by":"crossref","first-page":"677","DOI":"10.1016\/j.jiec.2012.10.006","article-title":"Role of Critical Concentration of PEI in NMP Solutions on Gas Permeation Characteristics of PEI Gas Separation Membranes","volume":"19","author":"Shamsabadi","year":"2013","journal-title":"J. Ind. Eng. Chem."},{"key":"ref_14","doi-asserted-by":"crossref","first-page":"106167","DOI":"10.1016\/j.ultsonch.2022.106167","article-title":"Sonochemical Synthesized BaMoO4\/ZnO Nanocomposites as Electrode Materials: A Comparative Study on GO and GQD Employed in Hydrogen Storage","volume":"90","year":"2022","journal-title":"Ultrason. Sonochem."},{"key":"ref_15","doi-asserted-by":"crossref","first-page":"168945","DOI":"10.1016\/j.jallcom.2023.168945","article-title":"Amorphous Alloys for Hydrogen Storage","volume":"941","author":"Huang","year":"2023","journal-title":"J. Alloys Compd."},{"key":"ref_16","doi-asserted-by":"crossref","first-page":"80","DOI":"10.1016\/j.jpcs.2015.11.016","article-title":"Ternary LiBH4\u2013MgH2\u2013NaAlH4 Hydride Confined into Nanoporous Carbon Host for Reversible Hydrogen Storage","volume":"90","author":"Plerdsranoy","year":"2016","journal-title":"J. Phys. Chem. Solids"},{"key":"ref_17","doi-asserted-by":"crossref","first-page":"19294","DOI":"10.1016\/j.ijhydene.2018.10.095","article-title":"Catalytic Effects of Mg(BH4)2 on the Desorption Properties of 2LiNH2-MgH2 Mixture","volume":"44","author":"Zhang","year":"2019","journal-title":"Int. J. Hydrogen Energy"},{"key":"ref_18","doi-asserted-by":"crossref","first-page":"7860","DOI":"10.1016\/j.ijhydene.2018.11.208","article-title":"Complex Hydrides for Energy Storage","volume":"44","author":"Milanese","year":"2019","journal-title":"Int. J. Hydrogen Energy"},{"key":"ref_19","doi-asserted-by":"crossref","first-page":"41","DOI":"10.1016\/j.proeng.2017.08.192","article-title":"The Relationship between Structural Intensity and Sound Field Characteristics of Cylindrical Shells","volume":"214","author":"Wang","year":"2017","journal-title":"Procedia Eng."},{"key":"ref_20","doi-asserted-by":"crossref","first-page":"168","DOI":"10.1016\/j.ensm.2017.01.010","article-title":"Tailoring Magnesium Based Materials for Hydrogen Storage through Synthesis: Current State of the Art","volume":"10","author":"Sun","year":"2018","journal-title":"Energy Storage Mater."},{"key":"ref_21","doi-asserted-by":"crossref","first-page":"24076","DOI":"10.1016\/j.ijhydene.2019.03.273","article-title":"Hybrid Hollow Structures for Hydrogen Storage","volume":"45","author":"Gupta","year":"2020","journal-title":"Int. J. Hydrogen Energy"},{"key":"ref_22","doi-asserted-by":"crossref","first-page":"271","DOI":"10.1016\/S0925-8388(03)00637-6","article-title":"Lithium Nitride for Reversible Hydrogen Storage","volume":"365","author":"Ichikawa","year":"2004","journal-title":"J. Alloys Compd."},{"key":"ref_23","doi-asserted-by":"crossref","first-page":"1594","DOI":"10.1021\/ja066016s","article-title":"A Mechanism for Non-Stoichiometry in the Lithium Amide\/Lithium Imide Hydrogen Storage Reaction","volume":"129","author":"David","year":"2007","journal-title":"J. Am. Chem. Soc."},{"key":"ref_24","doi-asserted-by":"crossref","first-page":"17583","DOI":"10.1016\/j.ijhydene.2020.04.201","article-title":"A Review on Recent Advances in Hollow Spheres for Hydrogen Storage","volume":"45","author":"Abdi","year":"2020","journal-title":"Int. J. Hydrogen Energy"},{"key":"ref_25","doi-asserted-by":"crossref","first-page":"25821","DOI":"10.1016\/j.ijhydene.2023.03.213","article-title":"Geometric Structures and Hydrogen Storage Properties of M2B7 (M=Be, Mg, Ca) Clusters","volume":"48","author":"Li","year":"2023","journal-title":"Int. J. Hydrogen Energy"},{"key":"ref_26","doi-asserted-by":"crossref","first-page":"1357","DOI":"10.1039\/b515409j","article-title":"Computational Studies of Molecular Hydrogen Binding Affinities: The Role of Dispersion Forces, Electrostatics, and Orbital Interactions","volume":"8","author":"Lochan","year":"2006","journal-title":"Phys. Chem. Chem. Phys."},{"key":"ref_27","doi-asserted-by":"crossref","first-page":"663","DOI":"10.1021\/nl062692g","article-title":"Metal\u2212Diboride Nanotubes as High-Capacity Hydrogen Storage Media","volume":"7","author":"Meng","year":"2007","journal-title":"Nano Lett."},{"key":"ref_28","doi-asserted-by":"crossref","first-page":"16271","DOI":"10.1016\/j.ijhydene.2015.05.159","article-title":"Transition Metal Ti Coated Porous Fullerene C24B24: Potential Material for Hydrogen Storage","volume":"40","author":"Tang","year":"2015","journal-title":"Int. J. Hydrogen Energy"},{"key":"ref_29","doi-asserted-by":"crossref","first-page":"13473","DOI":"10.1039\/C8CP01145A","article-title":"A Potential Material for Hydrogen Storage: A Li Decorated Graphitic-CN Monolayer","volume":"20","author":"Chen","year":"2018","journal-title":"Phys. Chem. Chem. Phys."},{"key":"ref_30","doi-asserted-by":"crossref","first-page":"204721","DOI":"10.1063\/1.2125727","article-title":"Enhancement of Hydrogen Physisorption on Graphene and Carbon Nanotubes by Li Doping","volume":"123","author":"Cabria","year":"2005","journal-title":"J. Chem. Phys."},{"key":"ref_31","doi-asserted-by":"crossref","first-page":"8114","DOI":"10.1063\/1.481411","article-title":"Density Functional Study of Adsorption of Molecular Hydrogen on Graphene Layers","volume":"112","author":"Arellano","year":"2000","journal-title":"J. Chem. Phys."},{"key":"ref_32","doi-asserted-by":"crossref","first-page":"15783","DOI":"10.1021\/jp905853x","article-title":"Ti-Decorated BC4 N Sheet: A Planar Nanostructure for High-Capacity Hydrogen Storage","volume":"113","author":"Bhattacharya","year":"2009","journal-title":"J. Phys. Chem. C"},{"key":"ref_33","doi-asserted-by":"crossref","first-page":"913","DOI":"10.1039\/C2CC38038B","article-title":"A Three-Dimensional Aromatic B6Li8 Complex as a High Capacity Hydrogen Storage Material","volume":"49","author":"Tai","year":"2013","journal-title":"Chem. Commun."},{"key":"ref_34","doi-asserted-by":"crossref","first-page":"19268","DOI":"10.1021\/jp807156g","article-title":"Alkali-Metal-Doped B80 as High-Capacity Hydrogen Storage Media","volume":"112","author":"Li","year":"2008","journal-title":"J. Phys. Chem. C"},{"key":"ref_35","doi-asserted-by":"crossref","first-page":"194306","DOI":"10.1063\/1.4902062","article-title":"Curvature and Ionization-Induced Reversible Hydrogen Storage in Metalized Hexagonal B36","volume":"141","author":"Liu","year":"2014","journal-title":"J. Chem. Phys."},{"key":"ref_36","doi-asserted-by":"crossref","first-page":"12932","DOI":"10.1016\/j.ijhydene.2020.02.209","article-title":"Ultra-High Capacity Hydrogen Storage of B6Be2 and B8Be2 Clusters","volume":"45","author":"Wang","year":"2020","journal-title":"Int. J. Hydrogen Energy"},{"key":"ref_37","doi-asserted-by":"crossref","first-page":"17200","DOI":"10.1021\/jp4109943","article-title":"Remarkable Hydrogen Storage on Beryllium Oxide Clusters: First-Principles Calculations","volume":"118","author":"Shinde","year":"2014","journal-title":"J. Phys. Chem. C"},{"key":"ref_38","doi-asserted-by":"crossref","first-page":"19716","DOI":"10.1039\/D1CP02513A","article-title":"Prediction of Beryllium Clusters (Ben; n = 3\u201325) from First Principles","volume":"23","author":"Abyaz","year":"2021","journal-title":"Phys. Chem. Chem. Phys."},{"key":"ref_39","doi-asserted-by":"crossref","first-page":"977","DOI":"10.1051\/jphys:01977003808097700","article-title":"Polymer Adsorption on Small Spheres. A Scaling Approach","volume":"38","author":"Alexander","year":"1977","journal-title":"J. Phys. France"},{"key":"ref_40","doi-asserted-by":"crossref","first-page":"163","DOI":"10.1142\/S0219633612500113","article-title":"Atomic dipole moment corrected hirshfeld population method","volume":"11","author":"Lu","year":"2012","journal-title":"J. Theor. Comput. Chem."},{"key":"ref_41","doi-asserted-by":"crossref","first-page":"129","DOI":"10.1007\/BF00549096","article-title":"Bonded-Atom Fragments for Describing Molecular Charge Densities","volume":"44","author":"Hirshfeld","year":"1977","journal-title":"Theoret. Chim. Acta"},{"key":"ref_42","doi-asserted-by":"crossref","first-page":"3100","DOI":"10.1021\/jp4010345","article-title":"Bond Order Analysis Based on the Laplacian of Electron Density in Fuzzy Overlap Space","volume":"117","author":"Lu","year":"2013","journal-title":"J. Phys. Chem. A"},{"key":"ref_43","doi-asserted-by":"crossref","first-page":"159078","DOI":"10.1016\/j.apsusc.2023.159078","article-title":"A DFT Study on Defects and N Doping to Enhance Hydrogen Storage in Mg-Decorated Graphene","volume":"648","author":"Tang","year":"2024","journal-title":"Appl. Surf. Sci."},{"key":"ref_44","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., and Nakatsuji, H. (2016). Gaussian 16 Revision A.03, Gaussian, Inc."},{"key":"ref_45","doi-asserted-by":"crossref","first-page":"6158","DOI":"10.1063\/1.478522","article-title":"Toward Reliable Density Functional Methods without Adjustable Parameters: The PBE0 Model","volume":"110","author":"Adamo","year":"1999","journal-title":"J. Chem. Phys."},{"key":"ref_46","doi-asserted-by":"crossref","first-page":"1057","DOI":"10.1039\/b515623h","article-title":"Accurate Coulomb-Fitting Basis Sets for H to Rn","volume":"8","author":"Weigend","year":"2006","journal-title":"Phys. Chem. Chem. Phys."},{"key":"ref_47","doi-asserted-by":"crossref","first-page":"3865","DOI":"10.1103\/PhysRevLett.77.3865","article-title":"Generalized Gradient Approximation Made Simple","volume":"77","author":"Perdew","year":"1996","journal-title":"Phys. Rev. Lett."},{"key":"ref_48","doi-asserted-by":"crossref","first-page":"580","DOI":"10.1002\/jcc.22885","article-title":"Multiwfn: A Multifunctional Wavefunction Analyzer","volume":"33","author":"Lu","year":"2012","journal-title":"J. Comput. Chem."},{"key":"ref_49","doi-asserted-by":"crossref","first-page":"539","DOI":"10.1002\/jcc.26812","article-title":"Independent Gradient Model Based on Hirshfeld Partition: A New Method for Visual Study of Interactions in Chemical Systems","volume":"43","author":"Lu","year":"2022","journal-title":"J. Comput. Chem."},{"key":"ref_50","doi-asserted-by":"crossref","first-page":"093903","DOI":"10.1063\/1.5017900","article-title":"Large Entropy Derived from Low-Frequency Vibrations and Its Implications for Hydrogen Storage","volume":"112","author":"Wang","year":"2018","journal-title":"Appl. Phys. Lett."}],"container-title":["Molecules"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/www.mdpi.com\/1420-3049\/31\/3\/566\/pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,2,6]],"date-time":"2026-02-06T11:11:28Z","timestamp":1770376288000},"score":1,"resource":{"primary":{"URL":"https:\/\/www.mdpi.com\/1420-3049\/31\/3\/566"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,2,6]]},"references-count":50,"journal-issue":{"issue":"3","published-online":{"date-parts":[[2026,2]]}},"alternative-id":["molecules31030566"],"URL":"https:\/\/doi.org\/10.3390\/molecules31030566","relation":{},"ISSN":["1420-3049"],"issn-type":[{"value":"1420-3049","type":"electronic"}],"subject":[],"published":{"date-parts":[[2026,2,6]]}}}