Cu4@C2N for effective electrochemical CO2 reduction and intermediates dependent adsorption behaviours: A computational study

Stability and Electronic Structure of Nitrogen-Doped Graphene-Supported Cun (n = 1–5) Clusters in Vacuum and under Electrochemical Conditions: Toward Sensor and Catalyst Design

“…Nowadays metal clusters deposited on nitrogen-doped graphene have attracted much attention both as catalysts and as sensor materials. The important target is the electrochemical reduction of the carbon-dioxide (CO 2 ) , toward C 1 , (e.g., methanol) or even C 2 products − (e.g., ethanol). The catalytic conversion contains a series of chemical reaction steps which require catalysts to lower the energy barriers. , Clusters containing a few metal atoms turned out to have outstanding catalytic activity − originated not only from their large surface-volume ratio but also due to quantum confinement, i.e., their electronic structures are built up by discrete energy levels, whose occupations influence strongly their reactivity…”

“…Nowadays metal clusters deposited on nitrogen-doped graphene have attracted much attention both as catalysts and as sensor materials. The important target is the electrochemical reduction of the carbon-dioxide (CO 2 ) 1 , 2 toward C 1 3 , 4 (e.g., methanol) or even C 2 products 5 − 7 (e.g., ethanol). The catalytic conversion contains a series of chemical reaction steps which require catalysts to lower the energy barriers.…”

Composite interfaces of g-C3N4 fragments loaded on a Cu substrate for CO2 reduction

“…Cu-based materials are the most efficient electrocatalysts to date in metal electrocatalysts due to their unique advantages, such as lower overpotential, easy production of valuable hydrocarbons, relatively weak HER and lower price. 15–19 The high Faraday efficiency of hydrocarbons may be because Cu is the only metal having negative adsorption energy for *CO but positive energy for *H. 20 As a result, designing electrocatalysts with Cu as the basic material is a promising research direction for achieving higher product distribution and a lower overpotential. 21 It has been indicated that h-BN and graphene can be successfully grown on Cu substrates, 22 and h-BN/Cu interfaces can promote CH 4 selectivity and partial current density.…”

Identifying hexagonal 2D planar electrocatalysts with strong OCHO* binding for selective CO2 reduction

“…18,19 Two-dimensional (2D) materials have garnered considerable attention and growing interest in the realm of catalysis due to their exceptional quantum connement, substantial strength and exibility, high specic surface area, and low cost. [20][21][22][23][24][25][26][27] Since the typical 2D material graphene was successfully synthesized in experiments and exhibited superior chemical and physical properties (e.g., stability), 28,29 the characteristics of alternative 2D materials have also aroused the great curiosity of researchers. 30,31 2D III-V and IV-IV binary compounds with nonbuckled honeycomb structures akin to graphene have proven to hold captivating properties, sparking intensive efforts toward developing a feasible and easily accessible scheme for their scalable growth.…”