Experimental and Theoretical Studies of Catalytic Hydrogenation and Hydrogenolysis Steps to Produce Novel Liquid Fuels from Biomass

主要研究者：Guliants，Vadim提案编号：1236210机构：辛辛那提大学主校区题目：从生物质生产新型液体燃料的催化加氢和氢解步骤的实验和理论研究本项目旨在开发新的催化技术，通过生物质衍生的2-甲基呋喃（2 MF）和二甲基呋喃（DMF）的加氢和氢解生产新型液体燃料，线性C5-C6醇和酮。该项目的重点是阐明在2 MF和DMF加氢和氢解步骤中，明确定义的模型Pt和Pd纳米颗粒的分子结构和催化功能之间的基本关系，以选择性地生产线性C5-C6醇和酮。 该研究计划将解决以下基本问题：特定晶面优先暴露的重要性;晶体尺寸，形状和缺陷的作用;参与2 MF和DMF氢化的表面金属位点的性质和数量;反应条件（H2/呋喃比，温度，压力）的影响;催化载体的作用（例如，碳、Al_2O_3和SiO_2）;酮和相应醇之间的平衡对加氢选择性的影响;基本动力学和表面反应机理。对2 MF和DMF氢化机理的其他见解将来自采用密堆积（111）和其他主要Pd和Pt表面的分子模拟研究。本研究的分子结构-反应性关系将用于开发金属催化剂上2 MF和DMF加氢的基本机理模型，这将有助于设计改进的催化剂，这两种催化剂都是贵的（例如，Pt，Pd）和碱（例如，这项研究将广泛影响（1）整个社会和（2）本科生和代表性不足的学生的招聘。预计整个社会将受益于这项旨在用来自美国生长的生物质的可再生燃料取代来自不稳定地区的不可再生化石燃料的研究。招聘本科生和代表性不足的学生是拟议努力的一个组成部分。大三和大四学生将采取特殊的项目学分对他们的技术选修要求，通过在PI？的实验室。PI将继续通过辛辛那提的妇女科学与工程项目（WISE）和罗妇女工程中心招募妇女。

PI: Guliants, VadimProposal Number: 1236210Institution: University of Cincinnati Main CampusTitle: Experimental and Theoretical Studies of Catalytic Hydrogenation and Hydrogenolysis Steps to Produce Novel Liquid Fuels from BiomassThis project seeks to develop new catalytic technologies to produce novel liquid fuels, linear C5-C6 alcohols and ketones, by hydrogenation and hydrogenolysis of biomass-derived 2-methylfuran (2MF) and dimethylfuran (DMF). The project focuses on elucidating the fundamental relationships between the molecular structure and catalytic function of well-defined model Pt and Pd nanoparticles in 2MF and DMF hydrogenation and hydrogenolysis steps to produce linear C5-C6 alcohols and ketones selectively. The research program will address the following fundamental issues: the importance of preferential exposure of specific crystal planes; the roles of crystal size, shape and defects; the nature and number of surface metal sites participating in 2MF and DMF hydrogenation; the influence of the reaction conditions (H2/furan ratio, temperature, pressure); role of catalytic support (e.g., carbon, Al2O3 and SiO2); the impact of equilibria between the ketones and corresponding alcohols on hydrogenation selectivity; the fundamental kinetics and surface reaction mechanism. Additional insights into the mechanism of 2MF and DMF hydrogenation will come from molecular modeling studies employing close-packed (111) and other dominant Pd and Pt surfaces. The molecular structure-reactivity relationships from this research will be used to develop fundamental mechanistic models for 2MF and DMF hydrogenation over metal catalysts, which will assist in the design of improved catalysts, both noble (e.g., Pt, Pd) and base (e.g., Cu, Ni).This research will broadly impact on (1) society at large and (2) recruitment of undergraduate and underrepresented students. Society at large is expected to benefit from this research aimed at replacing nonrenewable, fossil fuels from unstable regions with renewable fuels from US-grown biomass. Recruitment of undergraduate and underrepresented students is an integral part of the proposed effort. Junior and senior students will take special project credits towards their technical elective requirements by performing research in the PI?s laboratory. The PI will continue to recruit women via Women in Science and Engineering Program (WISE) and Rowe Center for Women in Engineering at Cincinnati.