期刊
MOLECULES
卷 18, 期 3, 页码 3279-3291出版社
MDPI AG
DOI: 10.3390/molecules18033279
关键词
gold cluster; graphene; oxygen adsorption; density functional theory
资金
- major program of Beijing Municipal Natural Science Foundation [20110001]
- National Natural Science Foundation of China [11179001, 51172007]
- Doctoral Fund of Innovation of Beijing University of Technology
By means of density functional theory, the adsorption properties of O-2 molecule on both isolated and N-graphene supported gold clusters have been studied. The N-graphene is modeled by a C65NH22 cluster of finite size. The results indicate that the catalytic activity and the O-2 adsorption energies of odd-numbered Au clusters are larger than those of adjacent even-numbered ones. The O-2 molecule is in favor of bonding to the bridge sites of odd-numbered Au clusters, whereas for odd-numbered ones, the end-on adsorption mode is favored. The perpendicular adsorption orientation on N-graphene is preferred than the parallel one for Au-2, Au-3 and Au-4 clusters, while for Au-5, Au-6 and Au-7, the parallel ones are favored. When O-2 is adsorbed on N-graphene supported Au clusters, the adsorption energies are largely increased compared with those on gas-phase ones. The increased adsorption energies would significantly facilitate the electron transfer from Au d-orbital to pi* orbital of O-2, which would further weakening the O-O bond and therefore enhancing the catalytic activity. The carbon atoms on N-graphene could anchor the clusters, which could make them more difficult to structural distortion, therefore enhance their stability.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据