DFT-Based Method for More Accurate Adsorption Energies: An Adaptive Sum of Energies from RPBE and vdW Density Functionals
| Autor: | Kushal Ghale, Ye Xu, Alyssa J. R. Hensley, Thanh Dang, Emily S. Anderst, Charles T. Campbell, Carolin Rieg, Jean-Sabin McEwen, Felix Studt |
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| Rok vydání: | 2017 |
| Předmět: |
Mean squared error
Chemistry Ionic bonding Thermodynamics 02 engineering and technology 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences London dispersion force 0104 chemical sciences Surfaces Coatings and Films Electronic Optical and Magnetic Materials symbols.namesake General Energy Adsorption Transition metal symbols Periodic boundary conditions Density functional theory Physical and Theoretical Chemistry van der Waals force Atomic physics 0210 nano-technology |
| Zdroj: | The Journal of Physical Chemistry C. 121:4937-4945 |
| ISSN: | 1932-7455 1932-7447 |
| Popis: | In recent years, the popularity of density functional theory with periodic boundary conditions (DFT) has surged for the design and optimization of functional materials. However, no single DFT exchange–correlation functional currently available gives accurate adsorption energies on transition metals both when bonding to the surface is dominated by strong covalent or ionic bonding and when it has strong contributions from van der Waals interactions (i.e., dispersion forces). Here we present a new, simple method for accurately predicting adsorption energies on transition-metal surfaces based on DFT calculations, using an adaptively weighted sum of energies from RPBE and optB86b-vdW (or optB88-vdW) density functionals. This method has been benchmarked against a set of 39 reliable experimental energies for adsorption reactions. Our results show that this method has a mean absolute error and root mean squared error relative to experiments of 13.4 and 19.3 kJ/mol, respectively, compared to 20.4 and 26.4 kJ/mol f... |
| Databáze: | OpenAIRE |
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