[19a-F214-1~11] 6.5 Surface Physics, Vacuum

△ [19a-F214-5] Investigation of the spin contamination error on DFT calculation of surface reactions

〇Kohei Tada¹, Hiroaki Koga², Mitsutaka Okumura^1,3, Shingo Tanaka¹ (1.AIST, 2.ESICB, 3.Osaka Univ.)

Keywords:density functional theory, Spin contamination error, three-way catalyst

For periodic condition and computational cost, density functional theory with plane wave method (DFT/plane wave) is usually used for first principle calculations of surface and interface. On the other hand, it is known that spin contamination error affects estimated total energy when we calculate dimarization of molecules and dissociation of covalent bond by DFT. However, the effect of spin contamination error on surface reaction has not been unclear. Recently, we showed the error can be estimated by application of approximation spin projection scheme to DFT/plane wave. In this research, we will present the results regarding NO dimerization on surface, which is a catalytic reaction of three-way catalysts.