Theoretical investigation of the hydrogen electrocatalysis in alkaline media on bimetallic Ni-based electrodes

Abstract : The mechanism of hydrogen oxidation reaction (HOR) in Ni(111) is well-known and it happens through Volmer-Heyrovsky steps, in alkaline media. However it was proposed that water formation could play an important role. In this thesis, I have studied nickel and bimetallic nickel surfaces using density functional theory (DFT). I calculated thermodynamical magnitudes (like Gibbs energies of adsorption) and kinetic properties (like activation barriers for water formation). Several Ni/Cu surfaces were analyzed. The one with 25% of Cu (on top layer) has the best performance because: 1) the activation energy is 0.2 eV, and 2) OH and H are not to strongly adsorbed on the HOR potential range.
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Debora Heloisa Capella Salmazo. Theoretical investigation of the hydrogen electrocatalysis in alkaline media on bimetallic Ni-based electrodes. Other. Université de Strasbourg, 2018. English. ⟨NNT : 2018STRAF067⟩. ⟨tel-02160062⟩

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