Revealing the oxygen reduction reaction activity origin of single atoms supported on g-C₃N₄ monolayers: a first-principles study

Abstract

Pd/g-C3N4 stands out for the ORR, and multiple-level descriptors involving basic characteristics, electronic structures, charge transfer and energy are established.

Theoretical Insights into the Mechanism of Selective Nitrate‐to‐Ammonia Electroreduction on Single‐Atom Catalysts

“…On one hand, it is evident that the Ti‐3d and Zr‐4d orbitals are almost above the Fermi level ( E F ), leading to the positive d‐band center (ε d ) of 1.04 and 1.52 eV for Ti/g‐CN and Zr/g‐CN, respectively (Figure S12, Supporting Information). Based on previous studies, [ 27 ] the positive ε d value implies the rather strong interaction between Ti (Zr) atom and NO 3 − . On the other hand, the hybridized energy levels of TM‐d orbitals and NO 3 ‐2p orbitals split into the bonding and antibonding states, and the adsorption strength is determined by the antibonding states ( Figure a,b).…”

Electronic and optical properties of a novel two-dimensional semiconductor material TlPt2S3: a first-principles study

“…[13][14][15] The family of 2D materials has been significantly enriched with the increase of new materials such as 2D group V-V alloys, 16 phosphorus allotropes, 6,17 transition metal dichalcogenides (TMDs), 18,19 MXenes 20,21 and many others. [22][23][24] Among them, the strong coupling of spin and valley degrees of freedom, 25,26 high environmental stability 27 and effective carrier mobility 28 make TMD monolayers more attractive than other 2D materials. These monolayer structures consist of two chalcogenide layers that are mirror-symmetric with respect to the intermediate transition metal layer, thus symmetry plays a decisive role in their electronic structure.…”

Highly Active Atomically Dispersed Co–Nx Sites Anchored on Ultrathin N-Doped Carbon Nanosheets with Durability Oxygen Reduction Reaction of Zinc–Air Batteries

“…Owing to the high surface free energy of single atoms, in order to prevent its aggregation during synthesis and catalysis, substrates with high surface area and porosity and abundant anchoring sites are required. − Traditional methods of constructing porous carbon materials basically rely on rigid templates, like mesoporous silica templates. − However, the removal of hard templates requires tedious and time-consuming procedures, and some active sites may be wasted during the process, resulting in deterioration of catalytic activity. Consequently, g-C 3 N 4 , a two-dimensional layered polymer with low thermal stability, can serve as an in situ sacrificial template and anchoring site for single atoms. − In this way, the homogeneous rigid template is contained within the precursor, where a porous structure can be formed by high-temperature annealing.…”