Density Functional Theory Study of Dimethyl Ether Adsorption on Pt(100) Surface

Density functional theory and periodic modeling structure were used to study the adsorption of dimethyl ether on three different adsorption sites(top,hcp,and bri) of Pt(100) surface.The adsorption was discussed in terms of geometric structure,adsorption energy,and mulliken atomic population analysis.The results show that the top site is the most stable adsorption site.In the equilibrium adsorption model,both C-O and C-H bonds are elongated.The top site adsorption favors the C-O dissociation and the bri site adsorption favors the C-H dissociation.