Global ETD Search
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Showing 1 to 3 of 3 for “"climbing image nudged elastic band"”.
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Hydrogen entry in Zircaloy-4 fuel cladding : an electrochemical study
… Marcus theory was applied to compare the band energies of oxides associated with Zircaloy-4 and the energy levels for proton reduction in PWR conditions. Hydrogen interactions with Cr203 and Fe203, both found in oxidized precipitates, were studied with DFT. Atomic adsorption of hydrogen …
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DFT insight into the oxygen reduction reaction (ORR) on the Pt₃Co(111) surface
… coverages considered in the present study. The Climbing Image Nudged Elastic Band (CI-NEB) method has been used to locate the transition states and to calculate the activation energies of the different elementary reaction steps. The calculated dissociation reaction activation energies for the …
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Surface-mediated mechanisms for defect engineering in metal oxides
… in both in rutile TiO2 and ZnO, and require band bending of only a few meV to induce fields that oppose the diffusional flux. Drift working in the same direction as the diffusional flux should induce a valley in the near-surface defect concentration rather than pile-up. This electrostatic …