By using the nuclear reaction model for light nuclei, the calculations of the double-differential cross sections of outgoing neutrons from n ＋^9Be reactions are performed. The total outgoing neutrons are only come fr...By using the nuclear reaction model for light nuclei, the calculations of the double-differential cross sections of outgoing neutrons from n ＋^9Be reactions are performed. The total outgoing neutrons are only come from the （n, 2n）2a reaction channel. The （n, 2n）2a reaction channel is achieved through six different reaction approach, which are illustrated in this paper. The calculated results agree very well with the measured data at En = 7.1, 8.09, 8.17, 9.09, 9.97 and 10.26 MeV, because the updated level schemes related to the n ＋ ^9Be reactions have been employed in this calculations.展开更多
The stability and oxygen reduction reaction （ORR） activity of the Pt-segregated surface in various Pt-M alloys （M： transition metals） are investigated through systematic DFT calculations on the thermodynamic （al...The stability and oxygen reduction reaction （ORR） activity of the Pt-segregated surface in various Pt-M alloys （M： transition metals） are investigated through systematic DFT calculations on the thermodynamic （alloy formation energy and Pt surface segregation energy）, surface chemical property （oxygen binding energy） and electronic （d-band center） properties. Factors af- fecting these properties, such as the atomic radii and surface energy of M and the electronic ligand interaction between Pt and M are analyzed as a function of outmost d electron numbers of M. It is shown that the electronic ligand interaction plays de- termining role in the alloy formation energy of various Pt-M alloys; the formation of Pt-segregated surface in Pt-M alloys is faw）red when alloying metals have higher surface energy and smaller radii than Pt; the oxygen binding energy on the Pt-segregated surface in Pt-M alloys varies approximately linearly with the d-band center of surface Pt atoms; the lattice strain and electronic ligand effects are simply additive in Pt-M alloys; the stain effect in Pt-M alloys nearly linearly affects the d-band center of the Pt-segregated surface in Pt-M alloys; transition metals with less than 10 d electrons mostly exhibit electron ligand effects which result in downshift of the d-band center of the segregated surface Pt atoms, while those with ten d electrons exhibit electron ligand effect upshifting the d-band center of the segregated Pt atoms.展开更多
基金Supported by the National Natural Science Foundation of China under Grant No.10547005
文摘By using the nuclear reaction model for light nuclei, the calculations of the double-differential cross sections of outgoing neutrons from n ＋^9Be reactions are performed. The total outgoing neutrons are only come from the （n, 2n）2a reaction channel. The （n, 2n）2a reaction channel is achieved through six different reaction approach, which are illustrated in this paper. The calculated results agree very well with the measured data at En = 7.1, 8.09, 8.17, 9.09, 9.97 and 10.26 MeV, because the updated level schemes related to the n ＋ ^9Be reactions have been employed in this calculations.
基金supported by the National Basic Research Program of China(2012CB932800)the National Natural Science Foundation of China(21303048)the Natural Science Foundation of Hunan Province(13JJ4101)
文摘The stability and oxygen reduction reaction （ORR） activity of the Pt-segregated surface in various Pt-M alloys （M： transition metals） are investigated through systematic DFT calculations on the thermodynamic （alloy formation energy and Pt surface segregation energy）, surface chemical property （oxygen binding energy） and electronic （d-band center） properties. Factors af- fecting these properties, such as the atomic radii and surface energy of M and the electronic ligand interaction between Pt and M are analyzed as a function of outmost d electron numbers of M. It is shown that the electronic ligand interaction plays de- termining role in the alloy formation energy of various Pt-M alloys; the formation of Pt-segregated surface in Pt-M alloys is faw）red when alloying metals have higher surface energy and smaller radii than Pt; the oxygen binding energy on the Pt-segregated surface in Pt-M alloys varies approximately linearly with the d-band center of surface Pt atoms; the lattice strain and electronic ligand effects are simply additive in Pt-M alloys; the stain effect in Pt-M alloys nearly linearly affects the d-band center of the Pt-segregated surface in Pt-M alloys; transition metals with less than 10 d electrons mostly exhibit electron ligand effects which result in downshift of the d-band center of the segregated surface Pt atoms, while those with ten d electrons exhibit electron ligand effect upshifting the d-band center of the segregated Pt atoms.
