Fig. 4: Product selectivity and dominant pathway for acetylene formation.
From: Mechanistic and microkinetic study of non-oxidative methane coupling on a single-atom iron catalyst
a CH3, H2, C2H4, and C2H2 selectivities as functions of reaction temperature and partial pressure of CH3 (\({P}_{{\mathrm{CH}}_{3}}\)). b Two competing pathways to produce C2H2 in the reaction network, where CH3 attaches to either C (intermediate 2.4a, pink lines) or Fe (intermediate 2.4b, yellow lines) on the surface. c Free energy diagram of the two C2H2 formation pathways at T = 1000 K and \({P}_{{\mathrm{CH}}_{3}}\) = 1 bar.
