3d transition metal embedded C2N monolayers as promising single-atom catalysts: A first-principles study

Facile and Versatile Functionalization of Two‐Dimensional Carbon Nitrides by Design: Magnetism/Multiferroicity, Valleytronics, and Photovoltaics

“…Based on our calculations, when C 2 N multilayer is immersed in the NaCl solution, NaCl units tend to form 1D -Na-Cl-zigzag chains (see lower right panel in Figure 1b) that go vertically through the cavities of multilayers, where the energy for NaCl in NaCl(C 2 N) 6 is 0. In previous studies of metal-doped carbon nitrides, [11][12][13] aside from reaction of exposed metal ions with air, the formation of strong interlayer MM bonds would make mechanical exfoliation of the monolayer impossible, as displayed in Figure 2. lower than that in bulk NaCl.…”

“…[6] In 2015, a new type of monolayer carbon nitride, C 2 N, has been successfully synthesized based on a simple bottom-up wet-chemical reaction, [7] while the latter was previously predicted in theory to be a good candidate for gas separation. [11][12][13][14][15] However, it is a challenging task to make single metal ion evenly distributed among the cavities, noting that the cohesive energies of most bulk metals are greater than 3 eV per atom. Their potential applications in nanoelectronics have been much less studied due in part to their relatively large bandgaps.…”

1 + 1′ > 2: Heteronuclear Biatom Catalyst Outperforms Its Homonuclear Counterparts for CO Oxidation

“…Besides metal‐oxides, a variety of porous graphene‐like materials have been used as the substrates to anchor metal atoms/clusters for catalysis. For example, it has been experimentally demonstrated that single metal atoms (Pt, Pd, Ag, Ir, Au) embedded in g‐C 3 N 4 are highly active for the semihydrogenation of 1‐hexyne and electrochemical synthesis of ammonia, theoretical studies suggested that single transition metal atoms anchored on C 2 N could serve as low‐cost but highly efficient catalysts for oxygen evolution reaction, CO oxidation, nitrogen reduction reaction, HCOOH dehydrogenation, and CO 2 electrochemical reduction, and the noble metal atoms anchored on graphyne are very promising for low‐temperature CO oxidation …”

On choosing the most appropriate catalysts for the conversion of carbon dioxide to fuels and other commodities, and on the environmentally benign processing of renewable and nonrenewable feedstocks

“…This catalyst was shown to be active in a three-phase hydrogenation of alkynes in flow mode, and both its selectivity and activity surpassed those of nanoparticulate Pd. Apart from C 3 N 4 , there is now great interest focused on another 'indented' (holey) nitrogenous graphene-like carbon of empirical formula C 2 N. Recent theoretical work done on this catalyst support for single atoms of members of the 3d transition metal series, using an augmented wave version of the density functional theory approach, indicates that Cr and Mn single atoms would catalyse the conversion (by an EleyRideal mechanism) of CO and O 2 to yield CO 2 [42].…”