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Benjamin X Shi1, Andrea Zen2,3, Venkat Kapil1

  • 1Yusuf Hamied Department of Chemistry, University of Cambridge, Lensfield Road, CB2 1EW Cambridge, U.K.

概括

使用先进的扩散蒙特卡洛 (DMC) 和合集群 (CCSD) 方法确定了CO对MgO的精确吸附能量. 这解决了理论和实验之间的差异,使催化和气体储存的可靠预测成为可能.

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