期刊论文

Theoretical study of tritium adsorption on graphite in molten salt reactor

Zeng, Y.

中文

核技术

Nuclear Techniques

0253-3219

2018

41

6

060602-1-060602-5

10.11889/j.0253-3219.2018.hjs.41.060602

国家自然科学基金(No.51601212)； 中国科学院战略性先导科技专项(No.XDA0202020)资助~~；

本校为第一机构

为明确石墨表面的氟、氟化氚中的氟和单空位缺陷对氚吸附的影响机理,利用第一性原理模拟研究熔盐堆中石墨对氚的吸附,研究了在完整石墨和单空位石墨表面上氢原子(离子)、氟原子(离子)、氟气分子与氟化氢分子的吸附行为。研究发现:当氟和氢同时存在的时候,氟会优先和石墨表面的碳原子成键;石墨表面的单空位促使氟化氢在单空位处解离,以化学吸附形成存在;石墨表面吸附氢(或者氚)、氟后,表面会发生畸变;可预测熔盐堆运行过程中,氚会优先在反应堆中的石墨表面的单空位等反应活性强的地方吸附、积聚。

[Background] In molten salt reactor, the graphite can adsorb a mass of tritium. Fluorine is a constituent of molten salt, and neutron irradiation can induce a number of defects on the graphite in molten salt reactor. It is necessary to study the influence of fluorine and the defects of the graphite on tritium adsorption in molten salt reactor. [Purpose] This study aims to reveal the influence mechanism of fluorine and monovacancy defect on tritium adsorption on graphite surface. [Methods] Simulation study of the adsorption behaviors of hydrogen, fluorine and hydrogen fluoride on the surfaces o...