汽油、柴油等燃料深度脱硫越来越受到重视。改性分子筛吸附脱硫具有选择性好、脱除精度高、吸附剂可再生等特点，但现有改性方法存在孔道堵塞、骨架坍塌等问题，缺乏高效吸附剂，吸附、脱附机理研究尚需完善。申请人最新提出将离子注入改性NaY分子筛用于汽油选择性吸附超深度脱硫。本项目拟通过超深度脱硫吸附剂制备与表征、密度泛函分子模拟理论计算等手段，研究离子注入改性NaY分子筛的制备及其深度脱硫机理，拟解决以下关键科学问题：1）研究如何保持NaY分子筛骨架和孔道结构完整性，实现过渡金属离子在NaY分子筛表面的高度分散，制备高性能超深度脱硫吸附剂；2）研究高度分散在分子筛表面上的纳米金属离子作为活性中心与硫化物的相互作用规律，从分子层面研究硫化物的吸附、脱附以及硫的迁移转化规律；3）研究离子注入改性NaY分子筛表面特性、孔道结构与吸附性能间的内在关联，探讨深度脱硫机理。研究结果可望指导吸附剂制备及其脱硫应用。

Ultra deep desulfurization of gasoline and diesel fuels has got more attention in public nowadays. The adsorption desulfurization on modified zeolites has the characteristics of good selectivity, high precision and adsorbent regeneration etc. However, there are many problems in the existing modification methods, such as pores blockage and collapse. It is lack of high efficient adsorbent and it is necessary to study the mechanism of adsorption and desorption. The applicant proposes the latest application of ion implantation modified NaY molecular sieve in selective adsorption removal sulfide from gasoline. The research project demonstrates the ion implantation modified NaY zeolites preparation and desulfurization mechanism on it, through the ultra deep desulfurization adsorbent preparation and characterization, based on density functional theory calculations of molecular simulation, to solve the following key scientific problems:1) The project will study how to maintain the integrity of NaY molecular sieve framework and pore structure, achieve the high dispersion of transition metal ions on the surface of NaY molecular sieve, and prepare high performance deep desulfurization sorbent; 2) We will study the interaction between the highly dispersed metal nanoparticles on the surface of the zeolite as the active center with the sulfide, and sulfide compounds adsorption, desorption and migration of sulfur is studied from the molecular level; 3) The internal connection of surface characteristics, pore structure and adsorption properties of the ion implantation modified NaY molecular sieve, deep desulfurization mechanism is also discussed. The results are expected to guide the preparation of adsorbent and its desulfurization application.