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Recently, two-dimensional (2D) nanomaterials have attracted significant attention as effective candidates for enhancing hydrogen storage performance and practical applicability within the field of clean energy technologies. In this investigation, the hydrogen adsorption behavior of Cr-functionalized beryllium tetranitride (BeN4) was systematically explored through density functional theory (DFT) calculations combined with van der Waals (vdW) corrections. The obtained theoretical results demonstrate that the dual-side Cr-modified BeN4 monolayer is capable of accommodating as many as 18 hydrogen molecules, exhibiting a mean adsorption energy of approximately \u22120.12 eV, which yields a gravimetric hydrogen storage density of 9.06 wt %. This storage capacity is higher than the target proposed by the U.S. DOE and outperforms numerous previously reported two-dimensional hydrogen storage systems. The estimated desorption temperature (TD = 155 K) is notably above the critical temperature of hydrogen. Ab initio molecular dynamics simulations conducted at 200 and 300 K further indicate rapid hydrogen desorption kinetics (\u03c4 = 1.08 \u00d7 10\u201310 s), demonstrating the excellent reversibility of the adsorption\u2013desorption process. In addition, the hydrogenated structure maintains its structural stability under ambient conditions, even at a relatively low pressure of 1.37 MPa, highlighting the promising capability of this system for efficient, reversible, and practical hydrogen storage.<\/jats:p>","DOI":"10.1021\/acsomega.5c13393","type":"journal-article","created":{"date-parts":[[2026,9,23]],"date-time":"2026-09-23T12:01:37Z","timestamp":1790164897000},"page":"58532-58544","source":"Crossref","is-referenced-by-count":0,"title":["First-Principles\nInsights of Cr-Decorated BeN4 Monolayer for Promising Hydrogen\nStorage"],"prefix":"10.1021","volume":"11","author":[{"given":"Long","family":"Kuang","sequence":"first","affiliation":[{"name":"Kunming University of Science and Technology , , ,","place":["Kunming, People\u2019s Republic of China, 650093"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Wei","family":"Gan","sequence":"additional","affiliation":[{"name":"Kunming University of Science and Technology , , ,","place":["Kunming, People\u2019s Republic of China, 650093"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Jiajiao","family":"Zhe","sequence":"additional","affiliation":[{"name":"Kunming University of Science and Technology , , ,","place":["Kunming, People\u2019s Republic of China, 650093"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Yaru","family":"Li","sequence":"additional","affiliation":[{"name":"Kunming University of Science and Technology , , ,","place":["Kunming, People\u2019s Republic of China, 650093"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Kang","family":"Ao","sequence":"additional","affiliation":[{"name":"Kunming University of Science and Technology , , ,","place":["Kunming, People\u2019s Republic of China, 650093"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Zongsheng","family":"Tao","sequence":"additional","affiliation":[{"name":"Kunming University of Science and Technology , , ,","place":["Kunming, People\u2019s Republic of China, 650093"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Ao","family":"Du","sequence":"additional","affiliation":[{"name":"Kunming University of Science and Technology , , ,","place":["Kunming, People\u2019s Republic of China, 650093"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Yanghao","family":"Tang","sequence":"additional","affiliation":[{"name":"Kunming University of Science and Technology , , ,","place":["Kunming, People\u2019s Republic of China, 650093"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-0869-1515","authenticated-orcid":true,"given":"Jinming","family":"Cai","sequence":"additional","affiliation":[{"name":"Kunming University of Science and Technology , , ,","place":["Kunming, People\u2019s Republic of China, 650093"]},{"name":"Southwest United Graduate School , ,","place":["Kunming, People\u2019s Republic of China, 650000"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-5766-1254","authenticated-orcid":true,"given":"Cuixia","family":"Yan","sequence":"additional","affiliation":[{"name":"Kunming University of Science and Technology , , ,","place":["Kunming, People\u2019s Republic of China, 650093"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2026,9,23]]},"reference":[{"issue":"13","key":"2026100610493497600_cit1","doi-asserted-by":"publisher","first-page":"4797","DOI":"10.3390\/s22134797","article-title":"As-Doped h-BN\nMonolayer: A High Sensitivity and Short Recovery Time SF6 Decomposition\nGas Sensor","volume":"22","author":"Long","year":"2022","journal-title":"Sensors"},{"key":"2026100610493497600_cit2","doi-asserted-by":"publisher","first-page":"1135864","DOI":"10.3389\/fmats.2023.1135864","article-title":"A review on BCC-structured\nhigh-entropy alloys for hydrogen storage","volume":"10","author":"Kong","year":"2023","journal-title":"Front.\nMater."},{"issue":"76","key":"2026100610493497600_cit3","doi-asserted-by":"publisher","first-page":"32552","DOI":"10.1016\/j.ijhydene.2022.07.134","article-title":"Density functional\ntheory study on hydrogen storage capacity of metal-embedded penta-octa-graphene","volume":"47","author":"Bi","year":"2022","journal-title":"Int. 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Hydrogen Energy"},{"key":"2026100610493497600_cit28","unstructured":"DOE.\n          \n          DOE technical system\ntargets for onboard\nhydrogen storage for light-duty fuel cell vehicles. https:\/\/WwwEnergyGov\/Eere\/Fuelcells\/Doe-Technical-Targets.OnboardHydrogenstorage-Light-Duty-Vehicles. 2017."},{"key":"2026100610493497600_cit29","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1016\/j.ijhydene.2024.05.325","article-title":"Computational\ninvestigation of NLi4-cluster decorated phosphorene for reversible\nhydrogen storage","volume":"72","author":"Boubkri","year":"2024","journal-title":"Int. J. Hydrogen Energy"},{"key":"2026100610493497600_cit30","doi-asserted-by":"publisher","first-page":"738","DOI":"10.1016\/j.ijhydene.2023.08.115","article-title":"Stable and 7.7 wt% hydrogen storage\ncapacity of Ti decorated Irida-Graphene from first-principles calculations","volume":"50","author":"Tan","year":"2024","journal-title":"Int. J. 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Hydrogen Energy"},{"key":"2026100610493497600_cit42","volume-title":"NIST-JANAF Thermochemical Tables, pt.American Chemical\nSociety, The\nAmerican Institute Of Physics [Distributor]","author":"Chase","year":"1998","edition":"4th"},{"key":"2026100610493497600_cit43","doi-asserted-by":"publisher","first-page":"226","DOI":"10.1016\/j.ijhydene.2024.08.108","article-title":"BeS decorated with alkali-metal atom\nfor outstanding and reversible hydrogen storage: A DFT study","volume":"83","author":"Xu","year":"2024","journal-title":"Int. J. Hydrogen Energy"},{"key":"2026100610493497600_cit44","doi-asserted-by":"publisher","first-page":"131","DOI":"10.1016\/j.ijhydene.2025.03.022","article-title":"A novel lithium-decorated\nGeC5 monolayer\nfor promising hydrogen storage: A DFT study","volume":"114","author":"Zyane","year":"2025","journal-title":"Int. J. 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