Effects of solvation and temperature on the energetics of BiVO4 surfaces with varying composition for solar water splitting

Photoelectrodes used in solar water splitting must operate in aqueous media. However, many computational studies on oxide photoelectrodes assume vacuum conditions and investigate dry surfaces. To date, computational studies that explicitly compare the dry and solvated photoelectrode energetics at finite temperature and the impact of photoelectrode surface composition, including the... Show more