Methanol dissociation and oxidation on single Fe atom supported on graphitic carbon nitride

Abstract

Considering environmental protection and sustainable development, fuel cells have always been an ideal choice for clean energy. For the performance of fuel cells, the anode catalysts are a key consideration. In the work reported, we designed a new type of anode catalyst, in which graphitic carbon nitride was used as the substrate and transition metal iron as the supported atom. The calculation results were characterized by adsorption energy, reaction energy barrier, potential energy surface and charge analysis. Based on density functional theory, the gradual decomposition of methanol molecules on the catalyst is realized; the decomposition products are oxidized to reduce the formation of CO, and the efficiency of anode catalysis is improved, which provides a new idea for the design of anode materials for methanol fuel cells.

Theoretical Study on a Potential Oxygen Reduction Reaction Electrocatalyst: Single Fe Atoms Supported on Graphite Carbonitride

“…31−34 Since the electron affinity of nitrogen atoms is greater than that of carbon atoms, so adjacent carbon atoms exhibit a positive charge density, which is favorable for the ORR catalysis. 35 Nevertheless, its electrocatalytic activity needs to be increased further with a view to practical applications. 36−38 It is well known that chemical doping can be used as an effectual means to adjust the electronic and conductive properties of two-dimensional material and enhance its catalytic activity.…”

“…Graphite carbonitride has extensive sources and can be widely used as an inexpensive nonmetallic catalyst for photocatalytic hydrogen evolution, , photocatalytic degradation of pollutants, , sensing, and imaging. , Furthermore, g-C 3 N 4 has the ability to act as a cathode material in the FCs because of its nitrogen-rich characters and multiple active reactive sites. − Since the electron affinity of nitrogen atoms is greater than that of carbon atoms, so adjacent carbon atoms exhibit a positive charge density, which is favorable for the ORR catalysis . Nevertheless, its electrocatalytic activity needs to be increased further with a view to practical applications. − It is well known that chemical doping can be used as an effectual means to adjust the electronic and conductive properties of two-dimensional material and enhance its catalytic activity. − In the past few years, some research studies have been carried out to support isolated metal atoms or metal clusters on g-C 3 N 4 to produce high-performance heterogeneous catalysts. − Using g-C 3 N 4 as a substrate can provide multiple active reactive sites for the dopant and can efficiently avert the doped metal atoms from being oxidized by the substrate and keep them neutral …”