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DFT: a dynamic study of the interaction of ethanol and methanol with platinum

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Abstract

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 (CH3) 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.

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Acknowledgments

We thank María Teresa Vázquez, Victor Gómez, and Sara Jimenez for technical assistance. Our research was supported by projects Impulsa-UNAM. I.P.Z. thanks DGAPA-PROFIP for the postdoctoral fellowship.

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Authors and Affiliations

  1. 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

    Irineo Pedro Zaragoza & Roberto Salcedo

  2. Facultad de Estudios Superiores Acatlán, Universidad Nacional Autónoma de México, San Juan Totoltepec s/n, Santa Cruz Acatlán, Naucalpan, 53150, Estado de México, Mexico

    Jaime Vergara

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  1. Irineo Pedro Zaragoza
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  2. Roberto Salcedo
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  3. Jaime Vergara
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Correspondence to Irineo Pedro Zaragoza.

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Zaragoza, I.P., Salcedo, R. & Vergara, J. DFT: a dynamic study of the interaction of ethanol and methanol with platinum. J Mol Model 15, 447–451 (2009). https://doi.org/10.1007/s00894-008-0429-2

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  • DOI: https://doi.org/10.1007/s00894-008-0429-2

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