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Abstract
The minimum energy paths (MEP) of H 2 dissociation on Ni ( 1 1 1 ) and Ni 3 Fe ( 1 1 1 ) are calculated using density functional theory. The dissociation barrier on Ni 3 Fe ( 1 1 1 ) is lower by 0.09 eV with respect to the barrier of 0.1 eV on Ni ( 1 1 1 ) . A formula to approximate MEP is proposed and fits well the calculated MEP of H 2 dissociation on Ni ( 1 1 1 ) . By this formula, the difference in the dissociation barriers can be semi-quantitatively related with the space-independent difference in atomic chemisorption energies, providing a new way to understand the Brønsted–Evans–Polanyi relationship.
Published Version
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