The structural calculations such as band structure, density of states and optical properties were carried out under the framework of the Density Functional Theory (DFT). A theoretical analysis by computer simulation is expected to clarify the doping effects in detail and compare well with experimental results. | JOURNAL OF SCIENCE OF HNUE DOI Mathematical and Physical Sci. 2015 Vol. 60 No. 7 pp. 55-61 This paper is available online at http AN INVESTIGATION OF ZrO2 V NANO MATERIALS Nguyen Minh Thuy1 Le Thi Hong Hai2 Pham Thi Minh Thao2 Tran Thi May1 Nguyen Phuong Lien1 and Pham Tien Lam3 1 Facultyof Physics Hanoi National University of Education 2 Faculty of Chemistry Hanoi National University of Education 3 Japan Advanced Institute of Science and Technology Japan Abstract. ZrO2 nanopowders were synthesized using the hydrothermal method in an acid or base alkaline environment. The influence of preparation condition on the morphology crystall phases and particle size in the sample has been investigated in order to obtain highly visible catalytic activity of ZrO2 V nanocrystals. The ZrO2 V nanoparticles have a monoclinic phase with average crystal size of 10 - 20 nm and they exhibit long tailed absorption in visible light. FTIR results show the existence of surface OH-groups on the sample indicating capability of the ZrO2 V catalyst for biodiesel production. The catalytic activity of ZrO2 V nanocrystals examined while undergoing ODH n-Butane reaction shows that Vanadium ions play an important role in the active catalytic centers in the reaction. The structural calculations such as band structure density of states and optical properties were carried out under the framework of the Density Functional Theory DFT . A theoretical analysis by computer simulation is expected to clarify the doping effects in detail and compare well with experimental results. Keywords Zirconium absorption catalyst density functional theory. 1. Introduction Zirconium ZrO2 is an important ceramic materials that possesses excellent thermal dielectric mechanical chemical and biocompatibility properties 1 2 . Zirconium is also a useful catalysis or an important support material for catalysis having acidic and alkaline properties 1 3 . In recent decades ZrO2 .