Computational Evidence for Hydrogen Generation by Reductive Cleavage of Water and α-H Abstraction on

• 作 者: JunLi;
• 机 构: State Key Laboratory of Materials-Oriented Chemical Engineering, Nanjing 210009
• 出 处: 2012年理论与高性能计算化学国际会议(ICT-HPCC12)
• 发表日期: 2012年期

Long-standing hypothesis now verified: H2 generation by reductive cleavage of water and α-H abstraction has long been considered as a possible mechanism for reduction of water to H2,but a clear example was not established up to now.Our detailed DFT calculations,based on the related experimental facts,now reveal that this process is energetically favorable on an MoI site (see Figure 1).