锆钴贮氚材料的表面氧毒化机制研究  

Poisoning Mechanism of Oxygen on Surface of Zirconium Cobalt Tritium Storage Material

作　　者：魏纪源 兰越景 叶荣兴 王劲川[2] 张斌精 王国亮 周琳森 宋江锋[2] WEI Jiyuan;LAN Yuejing;YE Rongxing;WANG Jinchuan;ZHANG Binjing;WANG Guoliang;ZHOU Linsen;SONG Jiangfeng(Rocket Force University of Engineering,Xi’an 710025,Shaanxi;Institute of Materials,Chinese Academy of Engineering Physics,Jiangyou 621908,Sichuan)

机构地区：[1]火箭军工程大学,陕西西安710025 [2]中国工程物理研究院材料研究所,四川江油621908

出　　处：《火箭军工程大学学报》2024年第5期25-34,43,共11页Journal of Rocket Force University of Engineering

基　　金：国家自然科学基金(52371242)。

摘　　要：针对氢气中存在的含氧杂质气体使ZrCo合金贮氢性能严重下降的问题,采用第一性原理方法,研究O_(2)在稳定ZrCo(110)表面的吸附作用,分析了O_(2)杂质气体对ZrCo表面的毒化作用。结果表明:O_(2)在ZrCo(110)表面自发解离吸附,产物氧原子占据表面的活性位点后,减弱邻近位置H_(2)分子的吸附稳定性、提高其解离势垒;O_(2)在ZrCo(110)表面的吸附显著影响氢原子的吸附和扩散行为,降低了O邻近位置的氢吸附概率,促使氢原子向远离吸附氧的方向迁移扩散,也提高了氢从表面渗透到次表面的能垒;随着表面的吸附氧覆盖度提高,对氢的吸附作用逐渐减弱,最终导致ZrCo表面吸氢的性能严重降低。To solve the issue that the hydrogen storage performance of Zirconium cobalt alloy(ZrCo)is sharply degraded with the presence of oxygen-containing impurity gases in H_(2),the adsorption of O_(2)on the stable ZrCo(110)surface was studied by density function theory.Simultaneouly,the poisoning effect of oxygen on ZrCo surface was analyzed.Results showed that oxygen caused dissociation and adsorption on the surface ZrCo(110)spontaneously.When the oxygen atom occupies the active sites on the surface,it weaken the adsorption stability of neighboring H_(2)molecules and increase the dissociation potential barrier.The preadsorbed oxygen significantly influences the adsorption and diffusion behaviors of adsorbed hydrogen atoms,which reduces the adsorption probability of neighboring.Consequently,hydrogen atoms diffuse far away from adsorbed oxygen and the permeation energy barrier of hydrogen from the surface to the subsurface increases.On the other hand,the ZrCo surface with higher oxygen coverage leads to weaker ad-sorption of hydrogen,which results in a severe reduction of the hydrogen adsorption performance.

关 键 词：原子与分子物理 毒化机制 第一性原理 氧 ZrCo合金表面 

分 类 号：TJ410[兵器科学与技术—火炮、自动武器与弹药工程]