针对山西乃至全国高有机硫煤以能源形式利用过程中硫污染的问题，项目提出将煤中硫元素定向迁移到焦炭中，并通过添加过渡金属与硫反应将其转化为金属硫化物/（活性）炭复合材料。首先借助密度泛函理论在电子和原子水平上筛选高效脱汞金属硫化物，从而确定要添加的活性金属组分。然后以预浸渍过渡金属的高有机硫煤为原料催化热解可控制备金属硫化物/炭复合材料。最后以气相汞为探针反应，研究制得的复合材料的脱汞性能。本项目的核心在于揭示热解过程中硫的定向迁移规律、煤中硫与过渡金属在热转化中的反应规律以及金属硫化物脱除单质汞的机理。阐明高硫煤中硫形态—金属硫化物/炭复合材料—脱汞性能之间的内在联系，研究结果为金属硫化物/炭复合材料规模化可控制备，为高硫煤的高效清洁利用将奠定坚实的理论基础和科学依据。

Sulfur pollution during the energy utilization of high organic coal is a key issue in Shanxi province and the rest of China, In this project, the targeted conversion of sulfur element of coal into metal sulfide/actived carbon (MeSx@C) composites by adding transition metal is proposed. At first, the active components of metal sulfides with high effective mercury removal will be screened by means of Density Functional Theory (DFT) electronically at the atomic scale. On this base, MeSx@C will be controllably prepared using high sulfur coal as raw materials with preimpregnation of transition metal through using catalytic pyrolysis method. The performance of the as-prepared adsorbents will be investigated using gas phase mercury removal as probe reaction. The highlight of this project is to reveal the oriented migrations and transformation of sulfur in the process of pyrolysis, the mechanisms of the thermal conversion between the sulfur in coal and transition metals and of the elemental mercury removal of MeSx@C composites. The interaction between metals and sulfur in high sulfur coal, the physicochemical property of MeSx@C composites, and the performance of mercury removal will be investigated. The results from this project will set a firm theoretical foundation and provide scientific guidance to further development of the large-scale controllable synthesis of MeSx@C and the efficient and clean utilization of high sulfur coals.