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Area of Science:

  • Materials Science
  • Computational Chemistry
  • Surface Science

Background:

  • Hexagonal boron nitride (hBN) is a 2D material with unique electronic and chemical properties.
  • Understanding water-hBN interactions is crucial for applications in catalysis, sensing, and nanoelectronics.
  • Previous studies lack a precise quantification of the water monomer interaction energy with hBN.

Purpose of the Study:

  • To accurately determine the interaction energy of a single water molecule adsorbed on hBN.
  • To evaluate the performance of various density functional theory (DFT) functionals for this interaction.
  • To assess DFT's ability to predict relative adsorption site energies.

Main Methods:

  • Employed quantum Monte Carlo (QMC) simulations for high-accuracy energy calculations.
  • Studied adsorption of a water monomer on a periodic hexagonal boron nitride sheet.
  • Compared QMC results with predictions from several widely used DFT exchange-correlation functionals.

Main Results:

  • Obtained a precise water monomer interaction energy with hBN of -84 ± 5 meV.
  • Found substantial deviations between QMC results and all tested DFT functionals for absolute interaction energies.
  • Observed that DFT methods better reproduced the relative energy differences between various adsorption sites on hBN.

Conclusions:

  • QMC provides a benchmark for water-hBN interaction energy, highlighting DFT limitations.
  • DFT functionals require improvement for accurate quantitative prediction of water adsorption on hBN.
  • DFT may still be useful for qualitative assessments of adsorption site preferences on hBN.