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Tuning residual metal in partially etched carbide-derived carbons for enhanced acid gas adsorption
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Metal-macrocyclic framework featuring adaptive cavity for precise palladium recognition
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The highly selective catalytic hydrogenation of CO[subscript 2] to CO over transition metal nitrides
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Influence of Hydrogen Isotopes on Vacancy Formation and Antisite Defect Diffusion in Palladium and Vanadium Metals
Density functional theory calculations are performed to study the interaction between hydrogen isotopes, vacancy, and antisite defects in Pd and V. Various defect configurations and defect-defect distances are systematically explored. Binding energies and migration energy barriers are calculated and tabulated. The study provides atomistic data for subsequent mesoscale simulations of tritium, vacancy, and antisite diffusion. In Pd, a strong binding is found between a vacancy and tritium (0.16 eV). This tritium binding increases the thermal concentration of vacancies by a factor of ~10 at 500 ?C. The increase in vacancy concentration enhances V antisite diffusion in Pd by a factor of ~6 at 500 ?C. The influence of tritium is even stronger in V, with a tritium and vacancy binding energy of 0.38 eV. Such a strong binding increases the thermal concentration of vacancies by a factor of ~300 at 500 ?C. The increase in vacancy concentration enhances Pd antisite diffusion in V by a factor of ~640 at 500 ?C. Vanadium and Pd exhibit a strong driving force to intermix with a formation energy of -1.57 eV for V antisite in Pd and -1.05 eV for Pd antisite in V. The results suggest vanadium diffusion into Pd is energetically stronger than the reverse. Zero-point-energy corrections are taken into account and calculations for hydrogen and tritium are presented.
Adsorption of Perfluorooctane sulfonate (PFOS) onto metal oxides modified biochar
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Microstructure and mechanical properties of iron-containing titanium metal-metal composites
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The SDS22:PP1:I3 complex: SDS22 binding to PP1 loosens the active site metal to prime metal exchange
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Synthesis and characterization of tetrairidium clusters in the metal organic framework UiO-67: Catalyst for ethylene hydrogenation
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Ester reduction on bifunctional metal-acid catalysts: Effect of metal to acid ratio
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