Mechanistic Study of Tritium Retention and Permeation in Hydroxyl-Functionalized Nuclear Graphite for Thorium Molten Salt Reactors.

Sijie Duan, Sida Xia, Jiaxin Xia, Wenguan Liu, Guo Yang, Xijun Wu

Abstract read

In one paragraph

Article in ACS omega, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.

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5 · Who and what money

Authors and funding

6 authors.

Sijie DuanSchool of Nuclear Science and Technology, University of South China, Hengyang, Hunan 421001, China.

Sida XiaSchool of Nuclear Science and Technology, University of South China, Hengyang, Hunan 421001, China.

Jiaxin XiaSchool of Nuclear Science and Technology, University of South China, Hengyang, Hunan 421001, China.

Wenguan LiuSino-French Institute of Nuclear Engineering and Technology, Sun Yat-Sen University, Zhuhai 519082, China.

Guo YangShanghai Institute of Applied Physics, Chinese Academy of Sciences, Shanghai 201800, China.

Xijun WuSchool of Nuclear Science and Technology, University of South China, Hengyang, Hunan 421001, China.ORCID https://orcid.org/0000-0001-9576-1328

Funding

No grant is acknowledged in the PubMed record.

6 · The paper itself

Abstract

In thorium molten salt reactors (TMSRs), nuclear graphite is subjected to direct contact with high-temperature molten salts and intense neutron irradiation, leading to oxidation and structural evolution that critically influence tritium retention and release. Motivated by oxidation processes in TMSR environments, this work employs first-principles calculations based on hydroxyl (-OH)-functionalized graphite edge models to systematically investigate the effects of edge functionalization on hydrogen/tritium adsorption, migration, and release. The results indicate that, compared with pristine graphite edges, all edge configurations exhibit markedly enhanced hydrogen adsorption, while hydroxyl functionalization induces pronounced spatial heterogeneity in adsorption strength. Strongly bound sites act as effective hydrogen trapping centers, whereas adjacent weak-binding sites facilitate surface migration. Hydrogen diffusion along graphite edges generally proceeds with moderate energy barriers (∼1.0-2.0 eV), and the overall reaction kinetics are governed by the final desorption step. Regarding hydrogen desorption, the H

Identifiers

PMID42518433

DOI10.1021/acsomega.6c00320

PMCPMC13382650

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LicenceCC BY-NC-ND

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Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.