Fig. 5: Density functional theory (DFT) calculations.
From: Protruding Pt single-sites on hexagonal ZnIn2S4 to accelerate photocatalytic hydrogen evolution
a Top and b side view of calculated charge difference surfaces of PtSS-ZIS with yellow and cyan colors represent positive and negative electron density isosurfaces, respectively. The value of isosurface is 0.002e/bohr3. c Density of states of the h-ZIS and PtSS-ZIS. d Calculated adsorption energies of H atoms as a function of the H coverages (from one H atom to four H atoms) on the single Pt atom photocatalysts with h-ZIS as support. The H–H and Pt–H distances are shown in the figure. The adsorption energies (Ea) were calculated by: \({{{{{{\rm{E}}}}}}}_{{{{{{\rm{a}}}}}}}=\left[{{{{{{\rm{E}}}}}}}_{{{{{{{\rm{Pt}}}}}}}_{{{{{{\rm{SS}}}}}}}-{{{{{\rm{ZIS}}}}}}}+\frac{{{{{{\rm{n}}}}}}}{2}{{{{{{\rm{E}}}}}}}_{{{{{{{\rm{H}}}}}}}_{2}}-{{{{{{\rm{E}}}}}}}_{{{{{{{\rm{Pt}}}}}}}_{{{{{{\rm{SS}}}}}}}-{{{{{\rm{ZIS}}}}}}+{{{{{\rm{nH}}}}}}}\right]/{{{{{\rm{n}}}}}}\). The yellow, gray, pink, green, and purple spheres represent the S, Zn, In, Pt, and H atoms, respectively. e Side view of PtSS-ZIS schematic structure with one H atom, two H atoms, three H atoms, and four H atoms chemisorbed on Pt atom, termed as H1,adsPt-ZIS, H2,adsPt-ZIS, H3,adsPt-ZIS, and H4,adsPt-ZIS, respectively.
