Electrochemical CO 2 reduction reaction (e‐CO RR) into high‐value chemicals is a promising approach for sustainable energy research, but there remains great challenge to develop efficient and stable catalysts. Herein, in situ synthesized uniform Ag nanoparticles (AgNPs) directly growing on the surface of 2D graphdiyne (GDY) selectively reducing with high efficiency stability are reported. Due s...

Dispersive force corrected density functional theory is used to map the oxygen reduction reaction (ORR) kinetics of six kinds of graphyne (Gy) and graphdiyne (Gdy) systems (namely αGy, βGy, γGy, δGy, 6,6,12Gy, RGy and Gdy) with substitutional boron (B) atom doping. To this end, the most favorable sites for B doping of each structures are determined by comparing their formation energies and then...

Advanced functional hybrids based on carbon materials (CMs) represent one of the main achievements of scientific communities. To achieve the hybridization, pristine CMs have to be chemically modified, or surfactants, which are nonfunctional for the performances of the hybrids, have to be employed as a cross-linkage. The construction of pristine CM-based hybrids using dual-functional coupling re...

With a direct band gap, superior charge carrier mobility, and uniformly distributed pores, graphdiyne (GDY) has stimulated tremendous interest from the scientific community. However, its broad application is greatly limited by complicated multistep synthesis process including complex deprotection of hexakis-[(trimethylsilyl)ethynyl]benzene (HEB-TMS) peeling GDY substrates. Here, we describe dep...

The electrocatalytic oxygen reduction reaction (2e− ORR) via a two-electron process is promising pathway for the production of hydrogen peroxide (H2O2). Here, we systematically investigated 2e− ORR on graphdiyne (GDY) supported single transition metal atoms (TM1@GDY) using density functional theory (DFT) calculations. Among 23 TM1@GDY catalysts, Pt1@GDY showed best performance H2O2 product with...

Graphdiyne (GDY) has attracted considerable attention as a new two-dimensional (2D) carbon hybrid material because of its good conductivity, adjustable electronic structure, and special electron transfer enhancement properties. GDY great potential in the field photocatalytic water splitting for hydrogen evolution, owing to unique In this study, was successfully prepared by mechanochemical coupl...

Hydrogen evolution reaction (HER) catalysts based on noble metals traditionally suffered from high cost, low activity, and poor stability. Metal-free originating heteroatom-doped carbon materials have been proposed to address these problems, in which the doping configurations electronic structures are critical for modulating electrocatalytic activity. Herein, we reported a sequential approach c...