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. 2022 Jun 2;7(23):19794–19803. doi: 10.1021/acsomega.2c01562

Figure 5.

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.