▎ 摘　　要

Combination of the features of graphene and CuO nanoparticles has been applied for simultaneous determination of two anti-cancer drugs, raloxifene and tamoxifen. Graphene and CuO nanoparticles were synthesized and pencil graphite electrode was modified by graphene-CuO-polypyrrole nanocomposite (GO-CuO-PP/PGE). Raloxifene and tamoxifen had distinguished peaks current on modified electrode. The electrochemical behavior of raloxifene on the GO-CuO-PP/PGE was study using electrochemical approaches and analytical features were obtained. Using first-principles calculation, we systematically examine the adsorption mechanism of raloxifene molecule by employing van der Waals corrections to investigate the adsorption behavior of raloxifene molecule on GO-CuO surface, focusing on the work function, energetics, charge transfer, structural and electronic properties. Raloxifene molecule acting as charge donors was strongly chemisorbed (-4.542 to -8.813 eV) on the GO-CuO surface. We observed a drop in the work function after raloxifene molecule adsorption. A comprehensive analysis of the charge density difference and the projected density of states demonstrate a strong chemical bonding. (C) 2020 Elsevier B.V. All rights reserved.