Transition metal atoms as catalysts: oligomerisation of butadiene using atoms of Ti, V, Cr, Mn, Fe, Co, or Ni

Vagif M. Akhmedov, Martin T. Anthony, Malcolm L. H. Green, Dennis Young
1974 Journal of the Chemical Society Chemical Communications  
Non-noble element catalysis for hydrogen evolution reaction (HER) is a promising pathway for mass hydrogen production through electrochemical water splitting. In this work, the catalytic performance of metal (alkali, alkali-earth, and transition metal) atoms anchored to silicene was investigated by density functional theory. Results showed that all the studied metal atoms are energetically favorably absorbed on the silicene with large binding energies. The pristine silicene is catalytically
more » ... s catalytically inert for HER, while the metal (Fe, V, Mn, Ti, Co, Ni, Be, and Cr) atom anchored silicene is catalytically active for HER with the calculated Gibbs free energies in the range between À0.09 and 0.18 eV, which is very close to the optimum value of 0.0 eV. These results suggested that the catalytic behavior of silicene can be effectively improved by metal adsorption. Such metal (Fe, V, Mn, Ti, Co, Ni, Be, and Cr) atom anchored silicenes can be used as potential catalysts for HER.
doi:10.1039/c39740000777 fatcat:gvcxikkf4fb6ngoumwbjsepv5a