纳米晶枝CuAu合金催化剂对二氧化碳电催化还原性能的研究

利用可再生清洁能源将CO2转化为CO和其他小分子是合成含碳燃料的可观方法之一.间歇性可再生能源存储的重要策略之一是将二氧化碳进行电化学还原.选择具有高活性和稳定性的电催化剂对于电化学还原CO2至关重要.在这项研究中,我们使用简单的电沉积方法合成了具有纳米晶枝状结构的CuAu合金电极.各项表征显示原子比约为1∶1的CuA...     

Cu3Au与Au3Cu中点缺陷的分子动力学研究——兼论L12型合金点缺陷的性质

讨论了Ｌ１２型合金中点缺陷的各种可能构型，然后运用分子动力学的方法，采用由Ａｃｋ-ｌａｎｄ等提出的Ｃｕ-Ａｕ体系的多体势函数，计算了具有Ｌ１₂结构的Ｃｕ₃Ａｕ与Ａｕ₃Ｃｕ中点缺陷的构型、形成能及缺陷体积，并进一步讨论了目前研究较为深入的Ｌ１₂型金属间化合物中点缺陷的性质 关键词：     

Dielectronic recombination rate coefficient for Cu-like Au^50＋ ion

The rate coefficients α^{DR} of dielectronic recombination (DR) for Cu-like Au^{50+} ion collided with the incident free electron are calculated based on the quasi-relativistic multi-configuration Hartree－Fock theory. The results clearly show that the α^{DR} of all recombination channels exhibits resonance characters with electron temperature. At lower temperatures, the recombination for electrons caused by 4s excitation is dominant through outer electron radiative transitions among the intermediate doubly excited autoionizing levels, in which the most components come from 3d^{10}5pns states, whereas with increasing electron temperature, DR caused by 3d excitation turns out to be dominant, and the contribution from the 3d^94s4fnf state to the total rate coefficient of electron 3d is the largest with α^{DR}=1.15×10^{- 11} cm^3·s^{-1} at an electron temperature of T_e=0.35 keV. Under this condition, there exists a strong competition between the two types of recombination channels.