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Hybrid Density Functionals Applied to Complex Solid Catalysts: Successes, Limitations, and Prospects

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Abstract

Density functional theory (DFT), employing semilocal approximations to describe electron exchange and correlation effects, tremendously advanced the research in the realm of computational catalysis. It allows to calculate atomic and electronic structure details of extended systems like bulk solids, surfaces or nanoparticles with reasonable accuracy at moderate computational cost. However, semilocal approximations suffer from shortcomings such as self-interaction errors (SIEs). This work discusses results obtained using two established and related approaches, namely DFT + U and orbital-dependent hybrid density functionals. Both methods partially alleviate some of the problems incurred by SIEs and are widely used in the computational community. We discuss four case studies involving reducible oxide materials: (i) the oxidative dehydrogenation of methanol at small vanadium oxide clusters supported on the CeO2(111) surface, (ii) the adsorption of Au atoms on the reduced CeO2(111) surface, (iii) stabilities of various terminations of the V2O3(0001) surface, and (iv) the adsorption of water on the Fe3O4(111) surface. Compared with semilocal functionals including DFT + U, we report substantial improvements in band gaps, defect formation energies, as well as activation barriers and emphasize the important role of state-of-the-art experiments for assessing DFT. Limitations of hybrid functionals due to the imposed computational workload and inherent functional approximations are discussed. To overcome these limitations, alternatives in terms of generalized RPA and embedded wavefunction-based methods are suggested.

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Notes

  1. The term "wavefunction theory" is supposed to comprise higher-order density-matrix formalisms, Green function approaches, and Quantum Monte Carlo techniques, in addition to methods conventionally used in quantum chemistry (perturbation theory, configuration interaction, coupled-cluster).

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Acknowledgments

I am indebted to Prof. Joachim Sauer for his continuous support and for many insightful discussions. I gratefully thank my ambitious coworkers Christopher Penschke, Thomas Kropp, and Xiaoke Li. I especially thank Thomas and Christopher for proofreading parts of the manuscript. I sincerely acknowledge the numerous fruitful collaborations and discussions with Prof. Hajo Freund (Fritz-Haber-Institut der Max-Planck-Gesellschaft), Prof. Niklas Nilius (Carl von Ossietzky Universität Oldenburg), and Prof. Swetlana Schauermann (Christian-Albrechts-Universität zu Kiel). These collaborative efforts generated decisive results, which form the basis for many conclusions drawn in this perspective article. I thank Prof. Christof Wöll (Karlsruher Institut für Technologie), Dr. M. Verónica Ganduglia-Pirovano (Instituto de Catálisis y Petroleoquìmica), Dr. Helmut Kuhlenbeck, and Dr. Shamil Shakihutdinov (Fritz-Haber-Institut der Max-Planck-Gesellschaft) for many fruitful and stimulating discussions. Several generous grants for computing time at the HLRN (North-German Supercomputing Alliance in Berlin and Hannover) and JUROPA (Forschungszentrum Jülich) are thankfully acknowledged. I owe tremendous thanks to Dr. Jens Döbler, Dr. Christian Tuma, and Dr. Stefan Wollny, representatives of the HLRN, for their continuous efforts. Financial support by the Deutsche Forschungsgemeinschaft within the Sonderforschungsbereich (SFB) 1109, the COST action CM1104, the Fonds der Chemischen Industrie (FCI), and the Stiftung Industrieforschung, Humboldt-Universität zu Berlin, are gratefully acknowledged.

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    Joachim Paier

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Paier, J. Hybrid Density Functionals Applied to Complex Solid Catalysts: Successes, Limitations, and Prospects. Catal Lett 146, 861–885 (2016). https://doi.org/10.1007/s10562-016-1735-4

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