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Abstract: In this study, we have used London–Eyring–Polanyi–Sato (LEPS) functional form as an interaction potential energy function to simulate H (2H)→Cu(111) interaction system. The parameters of the LEPS function are determined in order to analyze reaction dynamics via molecular dynamics computer simulations of the Cu(111) surface and H/(2H) system. Nonlinear least-squares method is used to find the LEPS parameters. For this purpose, we use the energy points which were calculated by a density-functional theory method with the generalized gradient approximation including exchange-correlation energy for various configurations of one and two hydrogen atoms on the Cu(111) surface. After the fitting procedures, two different parameters sets are obtained that the calculated root-mean-square values are close to each other. Using these sets, contour plots of the potential energy surfaces are analyzed for H→Cu(111) and 2H→Cu(111) interactions systems. In addition, sticking, penetration, and scattering sites on the surface are analyzed by using these sets. [Copyright &y& Elsevier]