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

项目名称：生物质催化加氢和氢解步骤生产新型液体燃料的实验和理论研究该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（2MF）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明确定义的模型Pt和Pd纳米颗粒在2MF和DMF加氢和氢解步骤中选择性地产生线性C5-C6醇和酮的分子结构和催化功能之间的基本关系。该研究计划将解决以下基本问题：特定晶体平面优先暴露的重要性；晶体尺寸、形状和缺陷的作用；参与2MF和DMF加氢的表面金属位的性质和数量；反应条件（H2/呋喃比、温度、压力）的影响；催化载体（如碳、Al2O3和SiO2）的作用；酮与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2MF和DMF加氢机理的进一步了解将来自于采用密实（111）和其他优势Pd和Pt表面的分子建模研究。本研究的分子结构-反应性关系将用于开发金属催化剂上2MF和DMF加氢的基本机理模型，这将有助于设计改进的催化剂，包括贵金属（如Pt， Pd）和碱类（如Cu， Ni）。这项研究将对(1)整个社会和(2)本科生和代表性不足的学生的招聘产生广泛影响。整个社会都有望从这项研究中受益，该研究旨在用来自美国种植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。招收本科生和代表性不足的学生是拟议努力的一个组成部分。大三和大四的学生可以通过在PI？s实验室。PI将继续通过女性科学与工程项目（WISE）和辛辛那提罗工程女性中心招募女性。

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.