All theoretical calculations were performed using spin-polarized density functional theory (DFT) with Perdew-Burke-Emzerhof (PBE) [1] generalized gradient approximation (GGA) as implemented in VASP 5.4.4 program [2-3]. The core−valence interaction was described by the projector segmented wave (PAW) method. The cutoff energy for the plane-wave basis sets was set at 500 eV. The convergence criteria for energy and force were set as 10−3 eV and 0.05 eV Å−1, respectively. The geometry optimizations were carried out at Γ-point because a large supercell was used. The electronic structure calculations were performed on 2×2×1 grid for k-point sampling. The distribution of atoms was modeled using the Monte-Carlo special quasi-random structure (mcsqs) method implemented in the ATAT code [4-5]. The high-entropy alloy (HEA) model was generated through an extensive search using the mcsqs method for Special Quasi-random Structures (SQS) generation. To specifically discuss electrocatalysis on the surface, the HEA model with a similar stoichiometry as the experimental characterizations was employed. The HEA model consisted of a total of 128 atoms, with the atomic arrangements of different elements constructed randomly while following the ratio as Co32Fe32Al32Mo8Ni24. The HEA-FeCoNiAlMo (001) slab was further modeled to represent the HEA-FeCoNiAlMo. The adsorption energy of benzyl alcohol (BA) was defined as Eads = EBA/slab – Eslab – EBA, where EBA/slab represents the total energy of the slab with adsorbed BA, and Eslab and EBA are the energies of the pristine slab surface and the BA molecule, respectively.
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[3] Kresse, G.; Furthmüller, J. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set. Comput. Mater. Sci. 1996, 6, 15-50
[4] A. Walle, M. Asta, G. Ceder, Calphad, 2002, 26, 539-553.
[5] A. Walle, Calphad, 2009, 33, 266-278.
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