Figure 5.
Mechanism of the weakened binding strength between *OH and substrates. (a) Linear relationship between the d-band center and ΔG*OH over 1-CuN3, 2-CuN3, 3-CuN3, and C3N3Cu, respectively. (b–e) PDOS and the negative values of crystal orbital Hamilton populations (COHPs) of *OH on substrates with different densities of CuN3. (f) Linear relationship between ICOHP and ΔG*OH over 1-CuN3, 2-CuN3, 3-CuN3, and C3N3Cu, respectively.