First-Principles Microkinetic Modeling Unravelling the Performance of Edge-Decorated Nanocarbons for Hydrogen Production from Methane.

ABSTRACT: The doping of graphitic and nanocarbon structures with nonmetal atoms allows for the tuning of surface electronic properties and the generation of new active sites, which can then be exploited for several catalytic applications. In this work, we investigate the direct conversion of methane into H₂ and C₂H_x over Klein-type zigzag graphene edges doped with nitrogen, boron, phosphorus and silicon. We combine Density Functional Theory (DFT) and microkinetic modeling to systematically investigate the reaction network and determine the most efficient edge decoration. Among the four edge-decorated nanocarbons (EDNCs) investigated, N-EDNC presented an outstanding performance for H₂ production at temperatures over 900 K, followed by P-EDNC, Si-EDNC

SUBMITTER: Xavier NF 

PROVIDER: S-EPMC9923683 | biostudies-literature | 2023 Feb

REPOSITORIES: biostudies-literature