RuO2 is one of the most
active catalysts for the acidic
oxygen evolution reaction (OER). As a first step in understanding
the mechanism for V-shaped RuO2 nanotwin facilitation of
the OER reaction, the relaxed atomic configuration and detailed partial
density of states are determined using density-functional theory and
are shown to dictate an upward shift of d- and p-band centers. The
RuO2 101-nanotwin grain boundary (101-TGB), as the first
∑101 V-shaped structure constructed, reduces the distance between
kinked Ru and its surrounding O atoms, which enhances p–d hybridization.
The special structure properly regulates the value of ΔG
*O–ΔG
*OH and charge-transfer energy. In addition, with the introduction of
transition-metal and oxygen vacancies, the degree of nanotwin dislocation
increases, exhibiting positive effects on the improvement of surface
catalytic activity. Regulating the synergistic effect of nanotwins
and transition metals can thus be crucial in assisting the exploration
of new, multiple, and excellent RuO2-based nanocatalyst
materials.