| Abstract: | Heats of adsorption Q of n-alkanes C6–C9 on ZrO2 modified with gold and nickel nanoparticles were determined experimentally. The Q values were found to be higher on average by 7 kJ/mol on the modified samples as compared to the pure support. Density functional theory with the PBE functional and the pseudopotential for gold effectively allowing for relativistic corrections was used to model the adsorption of saturated hydrocarbons on Au and Au + Ni, as exemplified by the interaction of alkanes C1–C3 with Au m , Au m − 1Ni (m = 3, 4, 5) clusters as well as the interaction of C1–C8 with Au20. Based on the calculation results, the probable coordination centers of alkanes on nanoparticle surfaces were found to be vertices and edges, whereas face localization was less probable. |
