On the electronic structure of the palladium monoxide and the methane adsorption: Density functional calculations
On the electronic structure of the palladium monoxide and the methane adsorption: Density functional calculations
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DOI：
10.1063/1.471222
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发表时间：
1996-03
影响因子：
4.4
通讯作者：
E. Broclawik;R. Yamauchi;A. Endou;M. Kubo;A. Miyamoto
中科院分区：
文献类型：
--
作者：
E. Broclawik;R. Yamauchi;A. Endou;M. Kubo;A. Miyamoto
用密度泛函理论研究了一氧化钯的电子结构及其与甲烷分子的相互作用。两个三重态，3 <$和3 <$−，能量非常接近，在氧化物的3 <$基态显示。甲烷分子与开壳层PdO相互作用，形成两种稳定的吸附络合物：在钯上共线和桥接构象。吸附态甲烷中C-H键的断裂需要24.5kcal/mol的活化能，解离产物非常稳定，但在过渡态发生单重态-三重态交叉。
Electronic structure of the palladium monoxide and its interaction with a methane molecule has been investigated by means of density functional theory. The two triplets, 3Π and 3Σ−, lie very close in energy, with the indication at the 3Π ground state of the oxide. A methane molecule interacts with the open shell PdO and forms two stable adsorption complexes: in collinear on palladium and bridging conformations. The scission of the C–H bond in adsorbed methane requires moderate activation energy of 24.5 kcal/mol and the dissociation product is very stable, however, the singlet–triplet crossing occurs at the transition state.