摘要
The process of use catalyst or functional material that contains iron ion to weaken -O-H-O- hydrogen bond of the thick oil to reduce viscidity or crack, in aspects of the ion charge. covalent bond order, total energy and the average distance of Fe-O. is studied with density function theory and discrete variational method （DFT-DVM）, one of the first principle methods. With the decrease of the distance of Fe-O. the charge of Fe ion increases, the charge of hydrogen ion decreases, and hydrogen bond is weakened. There are obvious and more stable effects to use the catalyst that contains multiple metal ions or increase the catalyst amount in weakening hydrogen bond of the thick oil. This theoretic work is helpful to exploit and process the thick oil of petroleum and maybe overcome the crisis of petroleum energy is approaching to us.
基金
Acknowledgments： Thanks for the subsidization by the National Science Foundation of China （No. 50774070）, Ministry of Education of China （PCSIRT0644） and Open Fund of the State Key Lab of Theoretical ＆ Computational Chemistry.
