Ammonia synthesis by electrochemical nitrogen reduction technique is an attractive alternative to traditional Haber-Bosch process.Currently,development of an efficient and effective electrocatalyst is one of the remai...Ammonia synthesis by electrochemical nitrogen reduction technique is an attractive alternative to traditional Haber-Bosch process.Currently,development of an efficient and effective electrocatalyst is one of the remaining key challenges.In this work,density functional theory(DFT)computations were systematically employed on double transition metal atoms(Fe,Co,Ni,Cu and Mo)anchored Graphdiyne(GDY)for nitrogen reduction reaction(NRR).The Co-Ni heteronuclear complex and Mo-Mo homonuclear complex showed the highest NRR activity while demonstrating synergistic effect of double atomic catalytic sites towards the promising NRR activity.展开更多
A classical ensemble method is used to investigate nonsequential double ionization（NSDI） of Ar atoms irradiated by linearly polarized few-cycle laser pulses. The correlated-electron momentum distribution（CMD） exhi...A classical ensemble method is used to investigate nonsequential double ionization（NSDI） of Ar atoms irradiated by linearly polarized few-cycle laser pulses. The correlated-electron momentum distribution（CMD） exhibits a strong dependence on the carrier-envelope phase（CEP）. When the pulse duration is four cycles, the CMD shows a cross-like structure, which is consistent with experimental results. The CEP dependence is more notable when the laser pulse duration is decreased to two cycles and a special L-shaped structure appears in CMD. Recollision time of returning electrons greatly depends on CEP, which plays a significant role in accounting for the appearance of this structure.展开更多
基金the financial support by Guangdong Innovation Research Team for Higher Education(2017KCXTD030)High-level Talents Project of Dongguan University of Technology(KCYKYQD2017017)Engineering Research Center of None-food Biomass Efficient Pyrolysis and Utilization Technology of Guangdong Higher Education Institutes(2016GCZX009)。
文摘Ammonia synthesis by electrochemical nitrogen reduction technique is an attractive alternative to traditional Haber-Bosch process.Currently,development of an efficient and effective electrocatalyst is one of the remaining key challenges.In this work,density functional theory(DFT)computations were systematically employed on double transition metal atoms(Fe,Co,Ni,Cu and Mo)anchored Graphdiyne(GDY)for nitrogen reduction reaction(NRR).The Co-Ni heteronuclear complex and Mo-Mo homonuclear complex showed the highest NRR activity while demonstrating synergistic effect of double atomic catalytic sites towards the promising NRR activity.
基金supported by the National Natural Science Foundation of China(No.61275103)the Natural Science Foundation of Shanghai(No.18ZR1413600)
文摘A classical ensemble method is used to investigate nonsequential double ionization（NSDI） of Ar atoms irradiated by linearly polarized few-cycle laser pulses. The correlated-electron momentum distribution（CMD） exhibits a strong dependence on the carrier-envelope phase（CEP）. When the pulse duration is four cycles, the CMD shows a cross-like structure, which is consistent with experimental results. The CEP dependence is more notable when the laser pulse duration is decreased to two cycles and a special L-shaped structure appears in CMD. Recollision time of returning electrons greatly depends on CEP, which plays a significant role in accounting for the appearance of this structure.
