钠基纳米流体中钠原子吸附行为特性模拟计算  

Theoretical Study on Adsorption of Sodium Atoms in Nanofluid

作　　者：朴君[1] 李春晖[2] 阿不都赛米·亚库甫 张智刚[2] 王荣东[1] 矫彩山[2] PIAO Jun;LI Chunhui;YAKUFU Abudisaimi;ZHANG Zhigang;WANG Rongdong;JIAO Caishan(Department of Reactor Engineering Technology,China Institute of Atomic Energy,Beijing 102413,China;College of Nuclear Science and Technology,Harbin Engineering University,Harbin 150001,China)

机构地区：[1]中国原子能科学研究院反应堆工程技术研究所,北京102413 [2]哈尔滨工程大学核科学与技术学院,黑龙江哈尔滨150001

出　　处：《原子能科学技术》2024年第9期1912-1919,共8页Atomic Energy Science and Technology

摘　　要：钠基纳米流体利用过渡金属纳米颗粒吸附钠原子的性质,有效降低了钠原子的反应性,进而有效抑制钠火及钠水事故严重性,但目前相关吸附行为及规律尚不明确。研究基于密度泛函理论和电子结构分析,计算分析了钛、铁和铜纳米团簇(TM_(n),TM=Ti、Fe、Cu,n=2~13)及其与钠原子间形成复合物(Na-TM_(n))的结构和性质,分析了TM_(n)的稳定性以及其与Na原子间相互作用。结果表明,Ti_(n)具有最高的稳定性,但其吸附钠原子的能力低于Fe_(n)和Cu_(n)。钠原子主要通过范德华作用吸附于TM_(n)表面,且两者间的电荷转移行为使得TM_(n)带负电荷。Sodium-cooled fast reactor(SFR)is one of the major the GenerationⅣnuclear reactors,which utilizes the liquid sodium as the coolant.Despite of the excellent heat-transfer characteristic and low neutron absorption cross-section,the liquid sodium suffers the serious accident risks due to the high chemical reactivity of sodium atoms,especially when liquid sodium contacts with water or steam during the break accident.Recently,the liquid sodium nanofluid,obtained by dispersing the transition metal nanoparticles in liquid sodium(Nano-LS),have been gained wide consideration due to the enhancement to the coolant performance,especially the suppression of the reactivity of sodium atoms.However,the reported experimental or theoretical works mainly focused on the Nano-LS doped with titanium nanoparticles.The influence of transition metal type and the suppression mechanism is still ambiguous from the atomic scale.Theoretical chemistry is an effective tool to reveal the special natures of the Nano-LS.Hence,detailed theoretical computations based on the density functional theory and electronic structure analysis were performed to reveal the stability of three representative 3d transition metal clusters,TM_(n)(namely,Ti,Fe and Cu,with atom number n from 2 to 13),and clarify the interaction characteristic between TM_(n)and sodium atoms.The TM_(n)representative structures were accessed according to the artificial bee colony algorithm for cluster global optimization using ABCluster code.Structures and energies of TM_(n)and Na-TM_(n)with different multiplicities were further calculated to obtain the most energy stable isomers based on TPSS functionals with the double zeta basis sets def2-SVP and triple zeta basis sets def2-TZVPP,respectively.The D3 Becke-Johnson damping correction was used to consider the dispersion interaction.The structure,electronic energy,electron affinity,ionization potential,and electronegativity of TM_(n)were calculated to compare the cluster stability.And the adsorption sites on the TM_(n)for sodium atom we

关 键 词：钠冷快堆 纳米流体 过渡金属 计算化学 团簇 

分 类 号：TL343[核科学技术—核技术及应用]