Theoretical study of tritium adsorption on graphite in molten salt reactor

Xijun WU; Nan QIAN; Guanghua WANG; Yu HUANG; Ke DENG; Xuekun CHEN; Youshi ZENG; Shengwei WU; Wenguan LIU; Wei LIU

doi:10.11889/j.0253-3219.2018.hjs.41.060602

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Theoretical study of tritium adsorption on graphite in molten salt reactor

NUCLEAR ENERGY SCIENCE AND ENGINEERING | 更新时间：2021-05-19

- Theoretical study of tritium adsorption on graphite in molten salt reactor
  封面论文
- NUCLEAR TECHNIQUES Vol. 41, Issue 6, Article number: 060602(2018)
- 作者机构：
  
  1.南华大学数理学院衡阳 421001
  2.中国科学院上海应用物理研究所嘉定园区上海 201800
- 作者简介：
- 基金信息：
  
  National Natural Science Foundation of China;Strategic Priority Research Program of Chinese Academy of Sciences
- DOI：10.11889/j.0253-3219.2018.hjs.41.060602
  CLC： TL341
- Received：14 November 2017，
  
  Revised：15 January 2018，
  
  Published：10 June 2018
- 稿件说明：
移动端阅览
Xijun WU, Nan QIAN, Guanghua WANG, et al. Theoretical study of tritium adsorption on graphite in molten salt reactor[J]. Nuclear techniques, 2018, 41(6): 060602
DOI：

Xijun WU, Nan QIAN, Guanghua WANG, et al. Theoretical study of tritium adsorption on graphite in molten salt reactor[J]. Nuclear techniques, 2018, 41(6): 060602 DOI： 10.11889/j.0253-3219.2018.hjs.41.060602.

摘要

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。

Abstract

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 of perfect graphene and vacancy-defected graphene were carried out by using first-principles calculations.

Results

The results indicate that fluorine preferentially bonds with carbon atoms when hydrogen and fluorine exist at the same time. The monovacancy on graphite surface prompts hydrogen fluoride molecule to dissolve and bond with carbon atom. Moreover

the graphite surface can be distorted after adsorbing hydrogen and fluorine.

Conclusion

Tritium generated from the molten salt reactor will be preferentially adsorbed and accumulate in the regions with more reactive activities such as monovacancy.

关键词

Keywords

references

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