DFT screening of adsorption of biodiesel molecules on aluminum …
2022年2月1日 · We present a Density Functional Theory (DFT) study of the adsorption of small organic molecules, taken as models of biodiesel autoxidation products, on stainless steel and aluminum surfaces. The anhydrous and fully wetted (0001) α -Al 2 O 3 and α -Cr 2 O 3 surfaces were taken as models for aluminum and stainless steel surfaces, respectively.
Adsorption energies on transition metal surfaces: towards an …
2022年11月11日 · We benchmark against 38 reliable experimental covalent and non-covalent adsorption energies and five activation barriers with mean absolute errors of 2.2 kcal mol −1, 2.7 kcal mol −1, and 1.1...
DFT-Based Method for More Accurate Adsorption Energies: An …
2017年1月26日 · 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.
Including dispersion in density functional theory for adsorption …
2020年1月23日 · We examine the performance of nine commonly used methods for including dispersion interactions in density functional theory (DFT): three different parametrizations of damped 1/ R n terms (n = 6, 8, …) added to the DFT energy (Grimme's D2 and D3 parameterizations as well as that of Tkatchenko and Scheffler), three different implementations of ...
We examine the performance of nine commonly used methods for including dispersion interactions in density functional theory (DFT): three different parametrizations of damped 1/Rn terms (n = 6, 8, ...) added to the DFT energy (Grimme’s D2 and D3 parameterizations as well as that of Tkatchenko and Scheffler), three different implementations of the...
Adsorption and diffusion of oxygen on metal surfaces studied …
2021年1月30日 · Atomic oxygen adsorption with numbers of vacancies (Fig. 7), the substitutional atoms, such as Cr atoms, Mo (Fig. 8), and K atom on metal surfaces, have been studied the effect of oxygen adsorption using density functional theory (DFT) calculations. The results of the current researches lead us think that the adsorption of oxygen at the ...
Adsorption on transition metal surfaces: Transferability and …
2019年7月29日 · We present a benchmarking study of adsorption energies on transition metal surfaces computed with select functionals across different density functional theory codes. In addition to gradient corrected functionals, we evaluate the accuracies of representative metaGGAs, including MS2, SCAN, and SCAN + rVV10 , as well as a short-range screened ...
Synergistic Application of XPS and DFT to Investigate Metal Oxide ...
2018年9月12日 · In this study, using CuO as a model transition metal oxide, we demonstrate that when DFT and XPS are applied synergistically, the determination of the U value and the identification of adsorbate/intermediate species on the …
Recent Advances in Density Functional Theory (DFT) and
2022年10月26日 · In this chapter, we review the researches that have been performed on DFT-based descriptors, which are a key to catalytic informatics on metal oxide surfaces, and introduce our statistical analysis of molecular adsorption based on the frontier orbital theory.
Modeling Adsorption and Reactions of Organic Molecules at Metal Surfaces
2014年6月10日 · Here we show that the recently developed DFT+vdW surf method that accurately accounts for the collective electronic response effects enables reliable modeling of structure and stability for a broad class of organic molecules adsorbed on metal surfaces.
- 某些结果已被删除