DFT: a dynamic study of the interaction of ethanol and methanol with platinum.
The interaction between alcohol molecules and platinum (Pt) was studied using molecular dynamics (MD; Born-Oppenheimer method). Alcohol molecules like ethanol and methanol present a similar molecular structure, with a methyl group (CH(3)) at one end and a fragment of hydroxyl (OH) at the other. This fact generates two orientations that are considered in the interaction with Pt. The MD calculation results for these two orientations indicate a preferential orientation due to energy interactions. A plausible reaction mechanism that takes into account the interaction between Pt and alcohol is presented. The charge transference obtained from the Pt-alcohol interaction was also analyzed. The energy for the two orientations was calculated by indicating the preferential orientation. The methyl and hydroxyl groups are involved in heterolytic breakage of hydrogen bonds, joined to a carbon atom in the former and to an oxygen atom in the latter; however, the methyl group reaction seems to be the most important.
Zaragoza
Irineo Pedro
IP
Instituto de Investigaciones en Materiales, Departamento de Polímeros, Universidad Nacional Autónoma de México, Circuito exterior s/n, Ciudad Universitaria, Coyoacán 04510, México D.F., Mexico. ipzaragoza@iim.unam.mx
Salcedo
Roberto
R
Vergara
Jaime
J
D003198:Computer Simulation; D000431:Ethanol / Q000737:chemistry*; D000432:Methanol / Q000737:chemistry*; D008956:Models, Chemical; D010984:Platinum / Q000737:chemistry*; D011789:Quantum Theory; D013816:Thermodynamics
D000431:Ethanol; D010984:Platinum; D000432:Methanol