biostudies-literatureKumar PPazy FoundationAriel UniversityPAZY FoundationAriel HPC Center at Ariel Universitye202400979https://www.ebi.ac.uk/biostudies/studies/S-EPMC12005131biostudies-literatureUnknown26(8)It was reported that adsorbed methyl radicals produce ethane with Ag⁰- and Au⁰-nanoparticles in aqueous media, whereas on Cu⁰-powders, the product is methanol. The source of these differences was explored computationally, using the DFT method. The results indicate that up to six radicals can be adsorbed on Ag(111) and Au(111), (top site), while only four can be adsorbed on Cu(111) (fcc site), each surface containing eight atoms. The diffusion of the radicals on the surface is very easy on silver and copper, as this is achieved with a very low barrier (0.06 eV and 0.15 eV for Ag(111) and Cu(111), respectively), while on Au(111), the barrier is higher, 0.51 eV. The formation of ethane via a reaction of two adsorbed radicals is thermodynamically plausible for Chemphyschem : a European journal of chemical physics and physical chemistryExploring the Adsorption and Reactions of Methyl Radicals on M(111) Surfaces (M=Cu, Ag, Au): A DFT Study.PMC12005131RA1700000176Mizrahi AKornweitz HMeyerstein DKumar PfalseExploring the Adsorption and Reactions of Methyl Radicals on M(111) Surfaces (M=Cu, Ag, Au): A DFT Study.It was reported that adsorbed methyl radicals produce ethane with Ag⁰- and Au⁰-nanoparticles in aqueous media, whereas on Cu⁰-powders, the product is methanol. The source of these differences was explored computationally, using the DFT method. The results indicate that up to six radicals can be adsorbed on Ag(111) and Au(111), (top site), while only four can be adsorbed on Cu(111) (fcc site), each surface containing eight atoms. The diffusion of the radicals on the surface is very easy on silver and copper, as this is achieved with a very low barrier (0.06 eV and 0.15 eV for Ag(111) and Cu(111), respectively), while on Au(111), the barrier is higher, 0.51 eV. The formation of ethane via a reaction of two adsorbed radicals is thermodynamically plausible for 2025-01-01T00:00:00Z2025 Apr2025-07-08T03:12:38.683Z2025-07-08T03:12:38.683ZS-EPMC120051313989848610.1002/cphc.202400979