Details

Autor(en) / Beteiligte

• Yang, Jinzhou
• Ren, Jun
• Guo, Hailong
• Qin, Xiang
• Han, Bingying
• Lin, Jianying
• Li, Zhong

Titel

The growth of Ni n clusters and their interaction with cubic, monoclinic, and tetragonal ZrO 2 surfaces–a theoretical and experimental study

Ist Teil von

• RSC advances, 2015, Vol.5 (74), p.59935-59945

Erscheinungsjahr

2015

Link zum Volltext

Quelle

Alma/SFX Local Collection

Beschreibungen/Notizen

• Ni/ZrO 2 catalysts are widely used in many reactions such as CO/CO 2 methanation and reforming of acetic acid. The kind of ZrO 2 phase plays a vital role in the catalytic properties of Ni/ZrO 2 catalysts that depend on the interface between zirconia and supported Ni particles. Periodic density functional theory was applied to systematically investigate the interaction of a single Ni atom and Ni n ( n = 2–4) clusters with cubic ZrO 2 ( c -ZrO 2 ) (111), monoclinic ZrO 2 ( m -ZrO 2 ) (−111), and tetragonal ZrO 2 ( t -ZrO 2 ) (101) surfaces. Adsorption of the Ni atom and all Ni n ( n = 2–4) clusters on zirconium dioxide surfaces was kinetically and thermodynamically preferred. Adsorption of Ni n clusters on the m -ZrO 2 (−111) surface is more stable than that on the t -ZrO 2 (101) surface, and the t -ZrO 2 (101) surface is more stable than the c -ZrO 2 (111) surface. The aggregation ability of Ni n clusters on different ZrO 2 surfaces and the isolated clusters follow the trend m -ZrO 2 (−111) < t -ZrO 2 (101) < c -ZrO 2 (111) < isolated cluster. Therefore, Ni n clusters can have a better dispersion and can inhibit aggregation due to the support. What is more, the single-phase ZrO 2 was synthesized and loaded with an equivalent content of active Ni components. The experimental results obtained by X-ray photoelectron spectroscopy analysis support the hypothesis that has been deduced.