A first-principles study on strain engineering of monolayer stanene for enhanced catalysis of CO reduction.

Using first-principles calculations, we investigated the changes in the lattice structure, electronic structures and catalytic performance for CO reduction reaction (CORR) of stanene under applied strain. Our calculations showed that the initial buckled honeycomb structure of free-standing stanene becomes increasingly flat upon the increase of tensile strain. Stanene remains its gapless semiconductor characteristic within the strain range of -2% and 2%, beyond which a semiconductor-to-metal transition occurs.