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Density Functional Theory Beyond the Generalized Gradient Approximation for Surface Chemistry

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Density Functionals

Part of the book series: Topics in Current Chemistry ((TOPCURRCHEM,volume 365))

Abstract

Density functional theory with generalized gradient approximations (GGAs) for the exchange-correlation density functional is widely used to model adsorption and reaction of molecules on surfaces. In other areas of computational chemistry, GGAs have largely been replaced by more accurate meta-GGA and hybrid approximations. Meta-GGAs and hybrids can ameliorate GGAs’ systematic over-delocalization of electrons and systematic underestimate of reaction barriers. This chapter discusses extensions of meta-GGAs and screened hybrids to surface chemistry. It reviews evidence that GGAs’ systematic underestimate of gas-phase reaction barriers carries over to reactions on surfaces, and that meta-GGAs and screened hybrids can improve results. It closes with recent applications and new work towards more accurate functionals for surfaces. These promising results motivate further exploration of meta-GGAs and screened hybrids for surface chemistry.

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Acknowledgements

This work was supported by the Qatar National Research Foundation through the National Priorities Research Program (NPRP Grant No. 09-143-1-022), and by the Department of Chemistry at Texas Christian University.

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  1. Texas Christian University, 2800 S. University Dr., Fort Worth, TX, 76129, USA

    Benjamin G. Janesko

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  1. Department of Chemistry, Dalhousie University, Halifax, Nova Scotia, Canada

    Erin R. Johnson

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Janesko, B.G. (2014). Density Functional Theory Beyond the Generalized Gradient Approximation for Surface Chemistry. In: Johnson, E. (eds) Density Functionals. Topics in Current Chemistry, vol 365. Springer, Cham. https://doi.org/10.1007/128_2014_555

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