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Nonempirical Meta-Generalized Gradient Approximations for Modeling Chemisorption at Metal Surfaces.

Alejandro J Garza1, Alexis T Bell2, Martin Head-Gordon3

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We developed RTPSS, a new meta-generalized gradient approximation functional, to accurately predict chemisorption energies on metal surfaces. This functional resolves overbinding issues found in other popular methods, improving catalysis research.

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Area of Science:

  • Computational Chemistry
  • Materials Science
  • Surface Science

Background:

  • Generalized gradient approximation (GGA) and meta-GGA functionals are widely used for electronic structure calculations.
  • Accurate description of chemisorption energies is crucial for understanding surface reactions and heterogeneous catalysis.
  • Existing popular functionals often exhibit significant overbinding of adsorbates on metal surfaces.

Purpose of the Study:

  • To evaluate the accuracy of common nonempirical GGAs and meta-GGAs for chemisorption on metal surfaces.
  • To develop a new meta-GGA functional that improves the description of chemisorption energies.
  • To demonstrate the utility of the new functional for challenging adsorption systems.

Main Methods:

  • Assessment of popular functionals: PBE, PBEsol, RPBE (GGAs) and TPSS, revTPSS, SCAN (meta-GGAs).
  • Development of a new nonempirical meta-GGA, RTPSS, based on the RPBE functional.
  • Application and testing of RTPSS on the chemisorption of CO on Cu surfaces.

Main Results:

  • Most tested GGAs and meta-GGAs significantly overbind adsorbates, except for RPBE.
  • The newly developed RTPSS functional effectively corrects the overbinding issue.
  • RTPSS accurately predicts chemisorption energies and adsorption sites for CO on Cu, outperforming other tested functionals.

Conclusions:

  • RTPSS offers a significant improvement for describing chemisorption energies on metal surfaces.
  • RTPSS is a promising tool for studying chemisorption processes and heterogeneous catalysis mechanisms.
  • While RTPSS excels at chemisorption, nonlocal correlation may still be needed for physisorption involving van der Waals interactions.