Department of Chemical Sciences, Tezpur University, Tezpur, Assam 784028, India.
J Comput Chem. 2010 Oct;31(13):2476-82. doi: 10.1002/jcc.21541.
We present the results of a density functional calculation on adsorption of O(2), CO, and their coadsorption at various sites of neutral, cationic, and anionic Pd(4) clusters. For all the clusters, the dissociative adsorption of oxygen sitting on Pd bridge sites is found to be preferable. Both O(2) and CO binding energies are found to be higher for the anionic Pd(4) cluster followed by cationic and neutral cluster. However, binding energies of O(2) or CO in the coadsorption complexes follow the trend: anionic > neutral > cationic.
我们呈现了在中性、阳离子和阴离子 Pd(4)团簇的不同位置上吸附 O(2)、CO 及其共吸附的密度泛函计算结果。对于所有团簇，发现氧原子在 Pd 桥位上的离解吸附是优选的。对于阴离子 Pd(4)团簇，O(2)和 CO 的结合能都较高，其次是阳离子和中性团簇。然而，在共吸附复合物中，O(2)或 CO 的结合能遵循以下趋势：阴离子>中性>阳离子。
