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As the migration mechanisms of hydrogen in monoclinic zirconia (m-ZrO2) and the influence of defects on its diffusion remain unclear, there is still a significant discrepancy between the calculated diffusion coefficients of hydrogen in pure m-ZrO2 and the experimental values obtained from zirconium cladding oxide layers. To address this critical issue, this study systematically elucidates the atomic-scale diffusion mechanisms of H+ and the influence of defects by combining density functional theory and kinetic Monte Carlo (KMC) simulations. The research reveals that the microscopic diffusion of H+ in m-ZrO2 occurs through an alternating-hopping mechanism between two distinct stable sites, mediated by three fundamental elementary pathways. KMC calculations demonstrate that the H+ diffusion coefficient in the pure crystal significantly bridges the gap between previous theoretical predictions and experimental values. Further defect studies identify oxygen vacancies as having a strong trapping effect on H+ (capture radius of 2.8\u00a0\u00c5), constituting the primary defect responsible for the lower experimental diffusion coefficients. Among alloying elements, Nb notably increases the H+ migration barrier and reduces jump frequency, suppressing H+ diffusion by up to an order of magnitude at temperatures below 600\u00a0K, whereas Sn exhibits minimal influence. Electronic structure analysis reveals that the anisotropy in H+ diffusion is caused by the asymmetric distribution of O2\u2212 ions acting as bridging sites in the mediated diffusion mechanism. The impact of Nb on the H+ migration barrier is achieved through a synergistic mechanism: enhancing the covalency of O\u2013H bonds and providing a uniform delocalized electron environment that stabilizes H+. This study advances the understanding of the microscopic mechanisms governing hydrogen diffusion during corrosion, provides key kinetic parameters for multiscale modeling, and offers theoretical guidance for optimizing zirconium cladding performance.<\/jats:p>","DOI":"10.1063\/5.0347468","type":"journal-article","created":{"date-parts":[[2026,9,22]],"date-time":"2026-09-22T12:13:08Z","timestamp":1790079188000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":0,"title":["Unveiling the oxygen-mediated hopping and defect effects of H+ in monoclinic ZrO2: A DFT+KMC study"],"prefix":"10.1063","volume":"165","author":[{"given":"Tun","family":"Chen","sequence":"first","affiliation":[{"name":"Key Laboratory of Radiation Physics and Technology of the Ministry of Education, Institute of Nuclear Science and Technology, Sichuan University 1 , Chengdu 610064,","place":["China"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Zhipeng","family":"Sun","sequence":"additional","affiliation":[{"name":"Science and Technology on Reactor System Design Technology Laboratory, Nuclear Power Institute of China 2 , Chengdu 610200,","place":["China"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Min","family":"Li","sequence":"additional","affiliation":[{"name":"Key Laboratory of Radiation Physics and Technology of the Ministry of Education, Institute of Nuclear Science and Technology, Sichuan University 1 , Chengdu 610064,","place":["China"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-4214-3491","authenticated-orcid":false,"given":"Jiechao","family":"Cui","sequence":"additional","affiliation":[{"name":"Key Laboratory of Radiation Physics and Technology of the Ministry of Education, Institute of Nuclear Science and Technology, Sichuan University 1 , Chengdu 610064,","place":["China"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0009-0003-9179-0633","authenticated-orcid":false,"given":"Wen","family":"Chen","sequence":"additional","affiliation":[{"name":"Key Laboratory of Radiation Physics and Technology of the Ministry of Education, Institute of Nuclear Science and Technology, Sichuan University 1 , Chengdu 610064,","place":["China"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-6996-2676","authenticated-orcid":false,"given":"Baoqin","family":"Fu","sequence":"additional","affiliation":[{"name":"Key Laboratory of Radiation Physics and Technology of the Ministry of Education, Institute of Nuclear Science and Technology, Sichuan University 1 , Chengdu 610064,","place":["China"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-2500-8362","authenticated-orcid":false,"given":"Qing","family":"Hou","sequence":"additional","affiliation":[{"name":"Key Laboratory of Radiation Physics and Technology of the Ministry of Education, Institute of Nuclear Science and Technology, Sichuan University 1 , Chengdu 610064,","place":["China"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"317","published-online":{"date-parts":[[2026,9,22]]},"reference":[{"key":"2026092208130347100_c1","doi-asserted-by":"publisher","first-page":"165531","DOI":"10.1016\/j.nimb.2024.165531","article-title":"On the interactions between alloying element niobium and interstitial\/vacancy in Zr\u2013Nb alloy: A first-principles study","volume":"557","year":"2024","journal-title":"Nucl. 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