Jump to main content
Jump to site search

Issue 15, 2017
Previous Article Next Article

Understanding the behavior of caffeine on a boron-doped diamond surface: voltammetric, DFT, QTAIM and ELF studies

Author affiliations

Abstract

A cyclic and differential pulse voltammetry analysis by using a boron doped diamond (BDD) electrode to understand the behavior of caffeine on its surface as well as the correlation of experimental figures with theoretical calculations was carried out. Voltammetry results clearly reveal that a direct electron transfer is achieved as the main mechanistic behavior of caffeine on the BDD surface during its electrochemical oxidation. From the information provided by experimental measurements, a cluster of the BDD surface was computationally characterized to verify the interactions of caffeine with the electrode, obtaining thermodynamic parameters and geometric interactions by DFT, QTAIM and ELF calculations. According to the energetic analysis results obtained from DFT, the more and less stable geometries were thermodynamically determined, indicating that the topological data of the geometries of interactions were obtained using QTAIM and ELF to verify the influences that occurred during the interaction and relate it to interaction energy.

Graphical abstract: Understanding the behavior of caffeine on a boron-doped diamond surface: voltammetric, DFT, QTAIM and ELF studies

Back to tab navigation

Publication details

The article was received on 01 Feb 2017, accepted on 21 Jun 2017 and first published on 21 Jun 2017


Article type: Paper
DOI: 10.1039/C7NJ00386B
Citation: New J. Chem., 2017,41, 7766-7774
  •   Request permissions

    Understanding the behavior of caffeine on a boron-doped diamond surface: voltammetric, DFT, QTAIM and ELF studies

    Á. Rick Lopes da Silva, D. Medeiros de Araújo, E. Bernardo Sabino da Silva, D. Serradella Vieira, N. de Kássio Vieira Monteiro and C. A. Martínez-Huitle, New J. Chem., 2017, 41, 7766
    DOI: 10.1039/C7NJ00386B

Search articles by author

Spotlight

Advertisements