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Fundamental mechanisms of hexagonal boron nitride sensing of dopamine, tryptophan, ascorbic acid, and uric acid by first-principles study

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A Correction to this article was published on 22 June 2022

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Abstract

Selectivity of dopamine (DA), uric acid (UA), and ascorbic acid (AA) is an open challenge of electrochemical sensors in the field of biosensing. In this study, two selective mechanisms for detecting DA, UA, and AA biomolecules on the pristine boron nitride nanosheets (BNNS) and functionalized BNNS with tryptophan (Trp), i.e., Trp@BNNS have been illustrated through density functional density (DFT) calculation and charge population analysis. Our findings reveal that the adsorbed biomolecules on Trp@BNNS indicate the less sensitivity factor of biomolecule separation than the functionalized biomolecules with Trp (Trp@biomolecule) adsorbed on pristine BNNS. From the calculations, strong adsorption of Trp@biomolecule on the pristine substrate corresponds to enhancing of electron charge transfer and electrical dipole moment. Our analysis is in good agreement with the previous theoretical and experimental results and suggests new pathway for electrode modification for electrochemical biosensing.

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Data availability

The datasets generated during and/or analyzed during the current study are available from the corresponding author on reasonable request.

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Acknowledgements

E.R. and J.B. acknowledge the Shahid Rajaee University for computational resources.

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Authors and Affiliations

  1. Department of Chemistry, Shahid Rajayee Teacher Training University, Tehran, Iran

    Elham Rezayei & Javad Beheshtian

  2. Department of Physics and Energy Engineering, Amirkabir University of Technology, Tehran, Iran

    Farzaneh Shayeganfar

  3. Department of Mechanical Engineering, Massachusetts Institute of Technology, 77 Massachusetts Ave, Cambridge, MA, USA

    Ali Ramazani

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  1. Elham Rezayei
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  2. Javad Beheshtian
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  3. Farzaneh Shayeganfar
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Contributions

J.B. and F.S. supervised the theoretical aspects of this work and E.R. performed computational models; E.R. and J.B. and F.S. and A.R. analyzed the data and F.S. wrote the manuscript.

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Correspondence to Javad Beheshtian or Farzaneh Shayeganfar.

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Rezayei, E., Beheshtian, J., Shayeganfar, F. et al. Fundamental mechanisms of hexagonal boron nitride sensing of dopamine, tryptophan, ascorbic acid, and uric acid by first-principles study. J Mol Model 28, 158 (2022). https://doi.org/10.1007/s00894-022-05158-z

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  • DOI: https://doi.org/10.1007/s00894-022-05158-z

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