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Nonempirical Meta-Generalized Gradient Approximations for Modeling Chemisorption at Metal Surfaces
Alejandro J Garza1, Alexis T Bell2, Martin Head-Gordon3
1Joint Center for Artificial Photosynthesis , Lawrence Berkeley National Laboratory , Berkeley , California 94720 , United States.
Journal of Chemical Theory and Computation
|May 11, 2018
Summary
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.
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.
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