不飽和烴高效轉化中的前沿科學問題研究立項報告

杜海峰

摘 要：不飽和烴化合物（包括烯烴、炔烴和芳烴等）是石油化工以及煤化工中的大宗重要產品，是國民經濟的重要物質基礎和我國可持續(xù)發(fā)展不可或缺的物質資源。從科學發(fā)展角度看，不飽和烴的物質轉化極大地推動了人類物質文明的進步，一直是新物質創(chuàng)造科學研究的前沿和核心。《國家中長期科學和技術發(fā)展規(guī)劃綱要》明確提出“新物質的創(chuàng)造和轉化、綠色化學”等物質轉化問題是我國基礎科學研究的重要內容之一，而面向原子經濟和環(huán)境友好的不飽和烴的高效轉化則是該領域中最具挑戰(zhàn)性的課題之一。目前化學工業(yè)面臨著效率低、工藝冗長、污染大、資源浪費亟待解決的重大問題。在當前我國政府倡導的低碳經濟和可持續(xù)發(fā)展的形勢下，有效利用不飽和烴資源，開展原子經濟性的不飽和烴高效轉化的前沿科學基礎研究已經刻不容緩，從科學研究觀點看，是面向我國化學工業(yè)可持續(xù)發(fā)展的源頭創(chuàng)新；從環(huán)境友好觀點看，是從源頭上消除污染，為我國現階段大宗化學工業(yè)產品下游產業(yè)綠色化的必要技術支撐；從經濟發(fā)展觀點看，是綜合利用資源、降低生產成本、發(fā)展創(chuàng)制高附加值產品經濟的推動力，符合可持續(xù)發(fā)展的要求。結合當前化學學科的發(fā)展趨勢和國民經濟的重大戰(zhàn)略需求，該項目重點解決如何實現不飽和烴轉化中的高效性、原子經濟性等關鍵科學問題，包括：（1）溫和條件下不飽和烴化學鍵的高效、高選擇性切斷與重組；（2）不飽和烴高效轉化中催化劑的結構創(chuàng)新和運用創(chuàng)新；（3）不飽和烴多組分反應中催化劑的兼容性、底物的匹配性和催化劑與底物的作用模式；（4）綠色介質中不飽和烴高效轉化的催化劑匹配性以及綠色介質對反應效率和催化反應機理的影響規(guī)律；（5）不飽和烴高效轉化中的反應歷程以及分子間弱相互作用對其的影響規(guī)律。針對以上關鍵科學問題，擬設置如下4個課題：（1）原子經濟性的不飽和烴高效轉化新反應研究；（2）不飽和烴高效轉化中的新催化體系研究；（3）環(huán)境友好和實用的不飽和烴高效轉化新方法研究；（4）不飽和烴高效轉化中的多尺度理論研究。針對上述研究內容，將圍繞不飽和烴高效轉化中原子經濟性和環(huán)境友好等重要科學問題開展工作，通過探索不飽和烴化學鍵高效、高選擇性切斷與重組的科學規(guī)律，發(fā)現具有原子經濟性的新反應，發(fā)現與發(fā)展用于不飽和烴高效轉化的催化劑新體系，同時利用多尺度的理論研究揭示不飽和烴官能化反應的一些基本規(guī)律，指導催化劑和不飽和烴轉化反應的發(fā)現和優(yōu)化；在此基礎上，發(fā)展若干環(huán)境友好和實用性的不飽和烴高效轉化反應新方法。

關鍵詞：不飽和烴 原子經濟性 環(huán)境友好 高效轉化 理論研究

Abstract： Unsaturated hydrocarbons are important bulk products of petroleum and coal chemical industry， the crucial foundation of national economy， and essential natural resources for the sustainable development of our country. “National Medium and Long-term Science and Technology Development Plan” clearly puts forward that “new material creation and transformation” and “green chemistry” are the important subjects of our basic research， the high efficient unsaturated hydrocarbon transformation with atom economy and environmental benign is one of the most challenging subjects. At present， the chemical industry faces a series of serious problems such as low efficiency， tedious technology， heavy pollution， and resource waste. Under the situation of “l(fā)ow carbon economy” and “sustainable development” initiated by our government， efficient usages of unsaturated hydrocarbon resource， and frontier basic research on the atom economy and highly efficient transformation of unsaturated hydrocarbons are of great urgency. Echoing the trends of chemical science and to meet the national strategic needs， this project focuses on fundamental， yet extremely important transformations of unsaturated hydrocarbons and intends to solve unaddressed issues and to achieve unmet goals in this leading area， include： facile bond scission and reorganization with high efficiency and selectivity； de novo design of catalysts and their application； the judicious selection of catalyst and reaction substrates in atomic economic multi-component reactions； media effect on reaction efficiency and mechanism； underlying principles and theory in the reactions of unsaturated hydrocarbons. With high efficiency and atomic economy as our guiding principle， this project plans to address the above issues according to the following four aspects：（1） Development and discovery of new reactions；（2） De novo design of new catalysts；（3） Develop and invent environmentally benign and sustainable synthetic methodology；（4） Multi-dimensional theoretical study This project would provide new reactions and new catalysts for the fundamental and important transformations of unsaturated hydrocarbons and disclose the associated underlying principles that would in return guide the rational design of catalyst and reaction. Eventually， these would set the basis for developing real world technologies associated with industrial applications of hydrocarbons and their high-value products.

Key Words： Unsaturated hydrocarbon； Atom economy； Environmental benign； High efficient transformation； Theoretical study

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