Energies and Spin States of FeS0/-,FeS20/-,Fe2S20/-,Fe3S40/- and Fe4S40/- Clusters

• 作 者: Yan-Ni Li Qiang Li Shengguang Wang Haijun Jiao
• 机 构: 中国科学院山西煤炭化学研究所煤转化重点实验室,山西省太原市,030001 中科合成油技术有限公司,
• 出 处: 第十六届全国催化学术会议
• 发表日期: 2012年11期
• 关键词: Iron Sulfides Adiabatic Electron Affinity Magnetism DFT

　　Iron sulfides(FeSx)play essential roles in many fields of sciences especially in the coal to liquid(CTL)industry.1 With the help of iron sulfide catalyst,the yield of oil has been nearly doubled compared with the noncatalyzed case.2 However,the mechanisms of the catalysis reactions are still unclear.