{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,9]],"date-time":"2026-09-09T09:07:48Z","timestamp":1788944868532,"version":"build-2803163510"},"reference-count":51,"publisher":"MDPI AG","issue":"18","license":[{"start":{"date-parts":[[2026,9,9]],"date-time":"2026-09-09T00:00:00Z","timestamp":1788912000000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100008869","name":"Wuhan Institute of Technology","doi-asserted-by":"publisher","award":["No. 202614007"],"award-info":[{"award-number":["No. 202614007"]}],"id":[{"id":"10.13039\/501100008869","id-type":"DOI","asserted-by":"publisher"}]},{"award":["No. 202614007"],"award-info":[{"award-number":["No. 202614007"]}],"id":[{"id":"https:\/\/ror.org\/04jcykh16","id-type":"ROR","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Nanomaterials"],"abstract":"<jats:p>Surface hydrogenation is a key strategy for material modification. The icosahedral B12 superatom, featuring a closed-shell electronic structure and aromatic stability, serves as an ideal building block for 2D functional materials. Using first-principles calculations, we design highly stable 2D boron-based h-B12X2H8 (X = N, P, As) by hydrogenating the parent h-B12X2 phases proposed in our previous work. Hydrogenation widens the bandgap from ~1 eV to 5.19\u20136.00 eV, strengthens bonding, and improves mechanical properties (higher Young\u2019s modulus and lower Poisson\u2019s ratio). Modified deformation-potential theory reveals carrier-type-selective mobilities, with the electron mobility of h-B12P2H8 reaching 1755 cm2V\u22121s\u22121. Notably, when h-B12X2H8 forms a heterojunction with its parent phase, it acts as a protective layer that preserves the parent\u2019s electronic structure, facilitating applications in harsh environments. This work provides a rational pathway for designing B12-based 2D materials via surface passivation and offers a model for constructing self-passivating protective layers on 2D materials.<\/jats:p>","DOI":"10.3390\/nano16181127","type":"journal-article","created":{"date-parts":[[2026,9,9]],"date-time":"2026-09-09T08:05:43Z","timestamp":1788941143000},"page":"1127","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Surface Hydrogenation Strategy for Constructing a 2D B12X2H8 (X = N, P, As) Family with Embedded Aromatic Icosahedral B12 Superatoms"],"prefix":"10.3390","volume":"16","author":[{"ORCID":"https:\/\/orcid.org\/0009-0005-9057-9267","authenticated-orcid":false,"given":"Lu-Yao","family":"Tian","sequence":"first","affiliation":[{"name":"School of Integrated Circuits, Peking University, Beijing 100871, China"},{"name":"School of Biomedical Engineering, South-Central Minzu University, Wuhan 430074, China"}],"role":[{"vocabulary":"crossref","role":"author"},{"role":"methodology","vocabulary":"credit"},{"role":"software","vocabulary":"credit"},{"role":"formal-analysis","vocabulary":"credit"},{"role":"investigation","vocabulary":"credit"},{"role":"writing-original-draft","vocabulary":"credit"}]},{"given":"Hao-Ning","family":"Li","sequence":"additional","affiliation":[{"name":"School of Physics and Mechanics, Wuhan University of Technology, Wuhan 430070, China"}],"role":[{"vocabulary":"crossref","role":"author"},{"role":"formal-analysis","vocabulary":"credit"},{"role":"investigation","vocabulary":"credit"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-3892-604X","authenticated-orcid":false,"given":"Jun-Hui","family":"Yuan","sequence":"additional","affiliation":[{"name":"School of Physics and Mechanics, Wuhan University of Technology, Wuhan 430070, China"}],"role":[{"vocabulary":"crossref","role":"author"},{"role":"methodology","vocabulary":"credit"},{"role":"software","vocabulary":"credit"},{"role":"investigation","vocabulary":"credit"},{"role":"formal-analysis","vocabulary":"credit"},{"role":"resources","vocabulary":"credit"},{"role":"writing-original-draft","vocabulary":"credit"},{"role":"writing-review-editing","vocabulary":"credit"},{"role":"supervision","vocabulary":"credit"},{"role":"project-administration","vocabulary":"credit"},{"role":"funding-acquisition","vocabulary":"credit"}]},{"given":"Pan","family":"Zhang","sequence":"additional","affiliation":[{"name":"School of Integrated Circuits, Peking University, Beijing 100871, China"}],"role":[{"vocabulary":"crossref","role":"author"},{"role":"investigation","vocabulary":"credit"},{"role":"formal-analysis","vocabulary":"credit"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-7732-5979","authenticated-orcid":false,"given":"Jiafu","family":"Wang","sequence":"additional","affiliation":[{"name":"School of Physics and Mechanics, Wuhan University of Technology, Wuhan 430070, China"}],"role":[{"vocabulary":"crossref","role":"author"},{"role":"formal-analysis","vocabulary":"credit"},{"role":"resources","vocabulary":"credit"},{"role":"software","vocabulary":"credit"}]}],"member":"1968","published-online":{"date-parts":[[2026,9,9]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"112242","DOI":"10.1016\/j.cclet.2025.112242","article-title":"2030 Roadmap on Two-Dimensional Materials for Energy Storage and Conversion","volume":"37","author":"Ding","year":"2026","journal-title":"Chin. 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