Abstract
Strain engineering of noble metals may optimize their adsorption properties and catalytic performance. On the other hand, while it has been shown that lattice strain may change surface reconstruction for some crystals, it remains to be seen whether strain-induced surface phase transition will modify the adsorption and catalysis properties. In this contribution, we address this issue by density functional methods. We show that 4d elements of Rh, Pd, and Ag change from unreconstruction to 1 × 2 missing row reconstruction under negative strains, while 5d ones including Ir, Pt, and Au change from reconstruction to unreconstruction under positive strains. Strain-induced surface phase transition results in abrupt changes in hydrogen adsorption strength. The present results imply that it is important to consider possible modifications in surface reconstruction to understand catalytic performance of strained noble metals.
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