用第一性原理研究乙醇胺在Ni(111)和Cu(111)表面的吸附机理

To explore the mechanism of the interaction between ethanolamine and catalyst in the catalytic dehydrogenation of ethanolamine, the adsorption of ethanolamine on Ni(111) and Cu(111) surfaces with high symmetry sites is investigated by using density functional theory (DFT). The adsorption structure of ethanolamine is optimized at the Top, Bridge, Hcp and Fcc sites, and the adsorption energy, charge transfer and state density of the most stable adsorption configuration are analyzed comparatively. The results show that the adsorption energy of ethanolamine gets the smallest as the nitrogen atom of the amino group approaching the surface Top site of Ni(111) and Cu(111), and is determined as -1.31 eV and -1.04 eV respectively. At this point, the charge transfer amount of ethanolamine to the metal surface is determined as 0.08e and 0.06e respectively. The internal bond length of ethanolamine is basically unchanged after adsorption, which indicates that the adsorption of ethanolamine on the surface of Ni(111) and Cu(111) belongs to physical adsorption. The results of electron state density analysis coincide with the above mentioned ones, which verifies the stronger interaction between ethanolamine and Ni.