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An Electrostatically Embedded QM/MM Scheme for Electrified Interfaces.

Nawras Abidi1, Stephan N Steinmann1

  • 1Ecole Normale Supérieure de Lyon, CNRS, Laboratoire de Chimie UMR 5182, 46 allée d'Italie, F-69364 Lyon, France.

ACS Applied Materials & Interfaces
|May 10, 2023
PubMed
Summary
This summary is machine-generated.

A new hybrid quantum mechanics/molecular mechanics (QM/MM) model with electrostatic embedding improves atomistic simulations of electrified interfaces. This method accurately captures solvation effects for electrocatalysis, unlike simpler implicit solvent models, especially for polar sites.

Keywords:
QM/MMelectrified interfacesgrand-canonical DFThydrogen evolution reactionsolvation

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Area of Science:

  • Computational chemistry
  • Materials science
  • Electrochemistry

Background:

  • Atomistic modeling of electrified interfaces is crucial for understanding electrocatalysis, batteries, and corrosion.
  • Implicit solvation models are widely used with grand-canonical density functional theory (GC-DFT) but their accuracy at interfaces is uncertain.
  • Hybrid quantum mechanical (QM)/molecular mechanics (MM) models offer a promising alternative to improve accuracy.

Purpose of the Study:

  • To implement and validate a QM/MM hybrid scheme with electrostatic embedding for electrified interfaces.
  • To assess the performance of this new model compared to implicit solvation for the hydrogen evolution reaction (HER) on MoS2.
  • To investigate the impact of electrostatic embedding on different active sites with varying polarity.

Main Methods:

  • Implementation of electrostatic embedding within the VASP code for QM/MM simulations.
  • Application of the hybrid QM/MM scheme in conjunction with GC-DFT.
  • Modeling the hydrogen evolution reaction (HER) on MoS2 using three distinct active sites: sulfur vacancy, Mo antisite with OH group, and reconstructed edge site.

Main Results:

  • The electrostatic embedding QM/MM model shows significant differences compared to implicit solvation for polar active sites.
  • For apolar sites, results from electrostatic embedding and implicit solvation models are nearly identical.
  • The study demonstrates the reliability of the electrostatically embedded QM/MM solvation model for electrified interfaces.

Conclusions:

  • The developed QM/MM model with electrostatic embedding provides a more accurate description of solvation effects at electrified interfaces, particularly for polar systems.
  • This advancement is critical for improving atomistic insights into electrocatalytic processes and energy storage devices.
  • The implementation offers a broadly applicable method for simulating diverse solid/liquid interfaces.