Fig. 3: Structural evolution of catalyst. | Nature Communications

Fig. 3: Structural evolution of catalyst.

From: Hydroxylated TiO2-induced high-density Ni clusters for breaking the activity-selectivity trade-off of CO2 hydrogenation

Fig. 3

a Two most stable adsorption configurations of a single Ni atom on an OH5c/TiO2 surface (denoted as Ni/OH5c-TiO2-I and Ni/OH5c-TiO2-II, respectively), with the corresponding adsorption energies shown in Supplementary Table 2. b Projected electronic density of states (PDOS) of the single Ni atom and of the O atoms bonded with Ni in Ni/OH5c-TiO2-I (left) and Ni/OH5c-TiO2-II (right). The Fermi level was set to 0 eV. c Potential energy diagram for the removal of –OH group and the generation of the Ni–H species. Here, TS represents the transition state, and S1 and S3 correspond to Ni/OH5c-TiO2-II and Ni/OH5c-TiO2-I, respectively. d Potential energy diagram for the diffusion of the Ni-H species on the TiO2(101) surface.

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