Fig. 1: DFT thermodynamic stability study.
From: Dopant triggered atomic configuration activates water splitting to hydrogen
Calculated formation energies of various cation doped CoSe2 as a function of lattice distortion, dopant concentration: 3.125 at%. (Right) Structures of pure pyrite CoSe2 and cation doped CoSe2. The balls in purple, green and orange represent Co, Se, and dopants, respectively.
