fig4

Figure 4. Theoretical calculations and physical simulations. (A) Optimized model of and (B) total DOS stimulation of Pv-riched Ni_1-xCo_xP; (C) The adsorption model and the comparison of adsorption energies of OH^- among Pv-riched Ni_1-xCo_xP, Ni_1-xCo_xP without Pv, Ni₂P and CoP; (D) Schematic illustration of enhanced reaction kinetics of Ni_1-xCo_xP@NC electrode in OH^- electrolyte; (E) Simulations of (i) electric field, (ii) charge density distribution, (iii) temperature difference and (iv) structure deformation in Ni_1-xCo_xP@NC composite (0.5 V). Ni_1-xCo_xP@NC: N-doped carbon (NC)-coated Ni_1-xCo_xP; DOS: density of states; Pv: P vacancies.