Bulk boundary conditions plus density-matrix locality let Kohn–Sham DFT compute surface and adsorption energies on a localized surface domain that matches slab accuracy.
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PdFe3O4/C achieves 1426 mA mg^{-1} Pd mass activity and 31 mW cm^{-2} power density in ADEFC tests while cutting Pd content by roughly 45% compared with commercial catalyst.
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Bulk Boundary Condition for Surface Calculations in Density Functional Theory
Bulk boundary conditions plus density-matrix locality let Kohn–Sham DFT compute surface and adsorption energies on a localized surface domain that matches slab accuracy.
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Fe3O4 nano-octahedra and SnO2 nanorods modifying low-Pd amount electrocatalysts for alkaline direct ethanol fuel cells
PdFe3O4/C achieves 1426 mA mg^{-1} Pd mass activity and 31 mW cm^{-2} power density in ADEFC tests while cutting Pd content by roughly 45% compared with commercial catalyst.