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首页> 外文期刊>RSC Advances >First principles investigation of NO2 and SO2 adsorption on gamma-Al2O3 supported mono- and diatomic metal clusters
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First principles investigation of NO2 and SO2 adsorption on gamma-Al2O3 supported mono- and diatomic metal clusters

机译：γ-Al2O3负载的单原子和双原子金属团簇吸附NO2和SO2的首要原理研究

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NOx storage/reduction catalysts have been developed in the 1990's to minimize the emission of harmful NO and NO2 gases as a result of lean burning in diesel engines. Sulfur poisoning of the catalyst occurs when SOx (x = 2-3) species present in the fuel react aggressively with both the storage and the precious metal redox components. In the present work, DFT calculations within the plane wave, pseudopotential GGA framework were performed to study NO2 and SO2 adsorption on mono and diatomic clusters of Pt and Rh supported on the gamma-Al2O3 (100) surface. The most stable adsorption geometries for the clusters on the surface were identified and used as anchoring points for the adsorption of NO2 and SO2 molecules. Binding energies of a large number of NO2 and SO2 adsorption geometries were reported. In all cases where direct comparison between NO2 and SO2 binding geometries was possible, NO2 binding energies were observed to be larger than SO2 binding energies, in some cases by more than 1 eV.
机译：在1990年代开发了NOx储存/还原催化剂，以最大程度地减少柴油机稀燃所导致的有害NO和NO2气体的排放。当燃料中存在的SOx（x = 2-3）与存储和贵金属氧化还原成分激烈反应时，就会发生催化剂的硫中毒。在目前的工作中，在平面波，伪势GGA框架内进行了DFT计算，以研究NO 2和SO 2在γ-Al2 O 3（100）表面负载的Pt和Rh的单原子和双原子簇上的吸附。确定了表面上团簇的最稳定的吸附几何形状，并将其用作吸附NO2和SO2分子的锚点。据报道，大量的NO 2和SO 2吸附几何形状的结合能。在可以直接比较NO2和SO2结合几何结构的所有情况下，观察到NO2结合能大于SO2结合能，在某些情况下超过1 eV。

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