▎ 摘　　要

Tightly and vertically attached graphene nanosheets (GNS) on the surface of FeF3 center dot 0.33H(2)O is extremely desirable to substantially accelerate electron transport, promoting rate capability of FeF3 center dot 0.33H(2)O. Based on present experiment and calculated surface energies, firstly, it has confirmed that F-terminated FeF3 center dot 0.33H(2)O (002) surface (FeF3 center dot 0.33H(2)O (002)-F) is more stable than FeF-terminated FeF3 center dot 0.33H(2)O (002) surface (FeF3 center dot 0.33H(2)O (002)FeF) when Delta mu F varies from -1.92 eV to -0.30 eV. Then, by analysis of the interfacial structure and adsorption energies, it was proposed that GNS is incline to stand vertically on the FeF3 center dot 0.33H(2)O (002) surface via C-F bond. However, structural stability of FeF3 center dot 0.33H(2)O/GNS heterostructure is gradually weakened with increasing the number of GNS layers. Therefore, we further reported the important role of optimal doping element (Hf) in strengthening the vertical adsorption behavior of GNS on FeF3 center dot 0.33H(2)O (002) surface via thorough doping element search. And it turns out interfacial structure with hexa-coordinate polyhedron consists of Hf, F and O atoms is formed by strong hybridization of atomic orbits, which induces the interaction between FeF3 center dot 0.33H(2)O (002) surface and GNS to be profoundly strengthened.