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- W4311777519 endingPage "113968" @default.
- W4311777519 startingPage "113968" @default.
- W4311777519 abstract "Semilocal density functional theory (DFT) based on generalized gradient approximation (GGA) shows a dilemma between the overestimation of adsorption energies (Ead) and underestimation of surface energies (Eσ) on transition metals. On the Fe surfaces, the most popular Perdew-Burke-Ernzerhof (PBE) method overestimates Ead while predicting reliable Eσ. Herein, we systematically evaluate the DFT computational accuracy for CO adsorption and dissociation on the (1 1 0) and (1 0 0) of Fe surfaces. The semiempirical Bayesian error estimation functional with van der Waals correlation (BEEF-vdW) shows the balanced computational accuracy between Ead and Eσ as well as energy barrier (Ea) for CO dissociation. Finally, the morphological evolution of Fe particle is predicted considering CO atmosphere." @default.
- W4311777519 created "2022-12-28" @default.
- W4311777519 creator A5001190297 @default.
- W4311777519 creator A5023826377 @default.
- W4311777519 creator A5054252220 @default.
- W4311777519 creator A5071486985 @default.
- W4311777519 creator A5091720945 @default.
- W4311777519 date "2023-01-01" @default.
- W4311777519 modified "2023-10-18" @default.
- W4311777519 title "Improving the DFT computational accuracy for CO activation on Fe surfaces by Bayesian error estimation functional with van der Waals correlation" @default.
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