New Sorbents for Ultrapurification of Transportation Fuels

建议标题：新型运输燃料超净吸附剂建议编号：CTS-0455176主要研究人员：拉尔夫·杨研究所：密歇根大学已发现p-络合吸附剂在常温常压下对运输燃料(汽油、柴油和喷气燃料)中的含硫和含氮分子具有优异的选择性和吸附能力。等电点形成的脱硫剂的平衡量与进料中的总硫浓度几乎成正比。在未来的工作中，一个重大的挑战将是开发高容量的低硫燃料的p-络合脱硫剂。基于纳米尺度的考虑，本项目将遵循两种方法(1)使用与噻吩类和噻吩类分子形成强p-络合键的阳离子(或原子)；(2)增加暴露的阳离子位置密度。以钯为基础的吸附剂将被研究，因为它们被认为能形成最强的p-络合键。将研究在高比表面积衬底上支撑的各种盐的单分子膜。将实施一项脱氮与脱硫并行的研究计划。从头算分子轨道理论计算将用来指导选择合适的阳离子和阴离子。分子轨道计算也提供了对吸附成键的基本了解。就更广泛的影响而言，PI在让少数族裔和女性学生参与他的研究项目以及本科生积极参与方面有着长期的记录。这项研究可能会带来一种与传统加氢处理技术根本不同的液体燃料脱硫脱氮新技术。它还可能解决将液体燃料用作未来氢燃料电池动力源的关键问题。

AbstractProposal Title: New Sorbents for Ultrapurification of Transportation FuelsProposal Number: CTS-0455176Principal Investigator: Ralph YangInstitution: University of MichiganAdsorbents with p-complexation have been found to have superior selectivities and capacities for adsorbing sulfur- and nitrogen-containing molecules from transportation fuels (gasoline, diesel and jet fuels) at ambient temperature and pressure. The equilibrium amounts of the sorbents that the PI has developed are nearly proportional to the total sulfur concentration in the feed. In future work a significant challenge will be to develop high-capacity p-complexation sorbents for low-sulfur fuels. Two approaches, based on nanoscale considerations, will be followed in this project (1) to use a cation (or atom) that forms strong p-complexation bonds with thiophene and thiophenic molecules; and (2) to increase the exposed cation site density. Palladium-based sorbents will be studied because they are known to form the strongest p-complexation bonds. Monolayers of various salts supported on high-surface-area substrates will be studied. A research plan for denitrogenation in parallel with desulfurization will be carrier out. Ab initio molecular orbital theory calculations will be used as a guide for selecting the proper cations and anions. Molecular orbital calculations also provide a basic understanding of the bonding for adsorption. In terms of the broader impacts, the PI has had a long-standing record of involving minority and female students in his research programs as well as having active participation of undergraduate students. The proposed research may lead to a new technology for desulfurization and denitrogenation of liquid fuels that is fundamentally different from the traditional technology of hydrotreating. It may also solve the crucial problem for using liquid fuels as the power source for future hydrogen fuel cells.