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机译:在反应性环境中复杂催化材料的密度功能理论模拟:在低覆盖范围下的理想表面之外
IFF Energies nouvelles, Direction Catalyse et Separation, Rond-point de l'echangeur de Solaize, BP3, 69360 Solaize, France.;
Theoretical Study; original structure; Catalysisemulation theoryComplex systemsIdealCoveragedensity functional theorySurfacesActive Sitechemistry computing;
机译:Density functional theory investigations on the catalytic mechanisms of hydrazine decompositions on Ir(111)