The structures of Pt clusters on nitrogen-, boron-,silicon- doped graphenes are theoretically studied using densityfunctional theory. These dopants （nitrogen, boron and silicon） each do not induce a local curvature ...The structures of Pt clusters on nitrogen-, boron-,silicon- doped graphenes are theoretically studied using densityfunctional theory. These dopants （nitrogen, boron and silicon） each do not induce a local curvature in the graphene and the doped graphenes all retain their planar form. The formation energy of the silicon-graphene system is lower than those of the nitrogen-, boron-doped graphenes, indicating that the silicon atom is easier to incorporate into the graphene. All the substitutional impurities enhance the interaction between the Pt atom and the graphene. The adsorption energy of a Pt adsorbed on the silicon-doped graphene is much higher than those on the nitrogen-and boron-doped graphenes. The doped silicon atom can provide more charges to enhance the Pt-graphene interaction and the formation of Pt clusters each with a large size. The stable structures of Pt clusters on the doped-graphenes are dimeric, triangle and tetrahedron with the increase of the Pt coverage. Of all the studied structures, the tetrahedron is the most stable cluster which has the least influence on the olanar surface of doned-graohene.展开更多
基金Project supported by the National Natural Science Foundation of China (Grant No. 60476047)the Henan Science and Technology Innovation Talent Support Program,China (Grant No. 2008HASTIT030)the Innovation Scientists and Technicians Troop Construction Projects of Henan Province,China (Grant No. 104200510014)
文摘The structures of Pt clusters on nitrogen-, boron-,silicon- doped graphenes are theoretically studied using densityfunctional theory. These dopants （nitrogen, boron and silicon） each do not induce a local curvature in the graphene and the doped graphenes all retain their planar form. The formation energy of the silicon-graphene system is lower than those of the nitrogen-, boron-doped graphenes, indicating that the silicon atom is easier to incorporate into the graphene. All the substitutional impurities enhance the interaction between the Pt atom and the graphene. The adsorption energy of a Pt adsorbed on the silicon-doped graphene is much higher than those on the nitrogen-and boron-doped graphenes. The doped silicon atom can provide more charges to enhance the Pt-graphene interaction and the formation of Pt clusters each with a large size. The stable structures of Pt clusters on the doped-graphenes are dimeric, triangle and tetrahedron with the increase of the Pt coverage. Of all the studied structures, the tetrahedron is the most stable cluster which has the least influence on the olanar surface of doned-graohene.
