The electrocatalytic hydrogen evolution reaction (HER) is one of the most studied and promising processes for hydrogen fuel generation. Single-atom catalysts have been shown to exhibit ultra-high HER catalytic activity, but the harsh preparation conditions and the low single-atom loading hinder their practical applications. Furthermore, promoting hydrogen evolution reaction kinetics, especially in alkaline electrolytes, remains as an important challenge. Herein, Pt/C₆₀ catalysts with high-loading, high-dispersion single-atomic platinum anchored on C₆₀ are achieved through a room-temperature synthetic strategy. Pt/C₆₀-2 exhibits high HER catalytic performance with a low overpotential (η₁₀) of 25 mV at 10 mA cm⁻². Density functional theory calculations reveal that the Pt-C₆₀ polymeric structures in Pt/C₆₀-2 favors water adsorption, and the shell-like charge redistribution around the Pt-bonding region induced by the curved surfaces of two adjacent C₆₀ facilitates the desorption of hydrogen, thus favoring fast reaction kinetics for hydrogen evolution.

The family of bulk metal phosphorus trichalcogenides (APX₃, A = M^II, ${\mathrm{M}}_{0.5}^{\mathrm{I}}{\mathrm{M}}_{0.5}^{\mathrm{III}}$ ; X = S, Se; M^I, M^II, and M^III represent Group-I, Group-II, and Group-III metals, respectively) has attracted great attentions because such materials not only own magnetic and ferroelectric properties, but also exhibit excellent properties in hydrogen storage and lithium battery because of the layered structures. Many layered materials have been exfoliated into two-dimensional (2D) materials, and they show distinct electronic properties compared with their bulks. Here we present a systematical study of single-layer metal phosphorus trichalcogenides by density functional theory calculations. The results show that the single layer metal phosphorus trichalcogenides have very low formation energies, which indicates that the exfoliation of single layer APX₃ should not be difficult. The family of single layer metal phosphorus trichalcogenides exhibits a large range of band gaps from 1.77 to 3.94 eV, and the electronic structures are greatly affected by the metal or the chalcogenide atoms. The calculated band edges of metal phosphorus trichalcogenides further reveal that single-layer ZnPSe₃, CdPSe₃, Ag_0.5Sc_0.5PSe₃, and Ag_0.5In_0.5PX₃ (X = S and Se) have both suitable band gaps for visible-light driving and sufficient over-potentials for water splitting. More fascinatingly, single-layer Ag_0.5Sc_0.5PSe₃ is a direct band gap semiconductor, and the calculated optical absorption further convinces that such materials own outstanding properties for light absorption. Such results demonstrate that the single layer metal phosphorus trichalcogenides own high stability, versatile electronic properties, and high optical absorption, thus such materials have great chances to be high efficient photocatalysts for water-splitting.