The oxidation reaction between zirconium cobalt alloy(ZrCo),as a tritium storage material,and gas water molecules usually leads to the poisoning and deactivation of the material surface,which greatly affects the safe operation of fusion reactors.In this article,first-principles calculation methods based on density functional theory(DFT)was employed to study the adsorption and dissociation behavior of various water molecule clusters on the ZrCo(110)surface.The result shows that 6H2O cluster forms a cyclic adsorption configuration on the surface through hydrogen bonding.As the cluster size increases,the adsorption energy of newly added molecule gradually decreases,and water clusters gradually evolve into complex double-layer water molecule adsorption configurations due to surface spatial effects.Moreover,protons can rapidly transfer between different water molecules by the hydrogen bonding in water clusters.On the other hand,water molecules are prone to chemical bond cleavage at the active sites on the ZrCo(110)surface,where the product OH mainly interacts with surface Zr atoms,while the product H adsorbs on Zr2Co threefold hollow sites.Therefore,hydrogen bonding plays a very important role in the oxidation and corrosion behavior of ZrCo(110)surface by water molecules.
关键词
水团簇/锆钴合金/吸附-解离/第一性原理计算
Key words
Water cluster/ZrCo alloy/Adsorption and dissociation/First-principles calculation
维普
万方数据