Add time:08/22/2019         Source:sciencedirect.com

The catalytic mechanism of HFC-245fa on clean and O atom pre-adsorbed Cu(1 1 1) surfaces are investigated by using Density Functional Theory (DFT) calculation. Six initial dissociation reaction pathways of HFC-245fa on clean and O atom pre-adsorbed Cu(1 1 1) surfaces and the related homolytic reactions of HFC-245fa molecule via initial CF, CH and CC bonds breakages are investigated, respectively. The reaction energies, energy barriers, and bond dissociation energies are calculated and compared to investigate the catalytic mechanism of HFC-245fa on clean and oxygen atom pre-adsorbed Cu(1 1 1) surfaces, this result shows that while the energy barriers of CF bond and CH bond decomposition pathways in HFC-245fa on the clean Cu(1 1 1) surface are much smaller than the corresponding bond dissociation energies in the homolytic reactions of HFC-245fa molecule, the breakage energy barriers of CC bond are comparable in these two cases. The energy barriers of all initial decomposition reaction pathways for HFC-245fa on clean Cu(1 1 1) surface are higher than that of HFC-245fa on O atom pre-adsorbed Cu(1 1 1) surface. It is indicated that the Cu(1 1 1) surface can effectively catalyze the scission reactions of HFC-245fa and the O atom can facilitate these dissociation reactions. When the temperature of heat source is close to the decomposition temperature of HFC-245fa, copper used in the components of ORC system (such as evaporator) which works in the higher temperature, should be avoided, because copper can catalyze the decomposition of HFC-245fa.

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