The catalytic mechanism of Cu(111) surface on the pyrolysis of HFO-1234yf has been investigated by Density Functional Theory (DFT). Firstly, search for the most stable adsorption structure of HFO-1234yf and its pyrolysis products on the Cu(1 1 1) surface. Secondly, The most stable co-adsorption structure of the products of Path1-4 on Cu(1 1 1) surfaces was calculated. Finally, the transition state structure of Path1-4 were investigated. The results prove that the copper surface reduces the energy needed for the pyrolysis of HFO-1234yf.
Keywords ORC, HFO-1234yf, Material compatibility, Density Functional Theory