不飽和烴高效轉(zhuǎn)化中的前沿科學(xué)問題研究立項(xiàng)報(bào)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(chǎn)品，是國民經(jīng)濟(jì)的重要物質(zhì)基礎(chǔ)和我國可持續(xù)發(fā)展不可或缺的物質(zhì)資源。從科學(xué)發(fā)展角度看，不飽和烴的物質(zhì)轉(zhuǎn)化極大地推動(dòng)了人類物質(zhì)文明的進(jìn)步，一直是新物質(zhì)創(chuàng)造科學(xué)研究的前沿和核心。《國家中長期科學(xué)和技術(shù)發(fā)展規(guī)劃綱要》明確提出“新物質(zhì)的創(chuàng)造和轉(zhuǎn)化、綠色化學(xué)”等物質(zhì)轉(zhuǎn)化問題是我國基礎(chǔ)科學(xué)研究的重要內(nèi)容之一，而面向原子經(jīng)濟(jì)和環(huán)境友好的不飽和烴的高效轉(zhuǎn)化則是該領(lǐng)域中最具挑戰(zhàn)性的課題之一。目前化學(xué)工業(yè)面臨著效率低、工藝冗長、污染大、資源浪費(fèi)亟待解決的重大問題。在當(dāng)前我國政府倡導(dǎo)的低碳經(jīng)濟(jì)和可持續(xù)發(fā)展的形勢(shì)下，有效利用不飽和烴資源，開展原子經(jīng)濟(jì)性的不飽和烴高效轉(zhuǎn)化的前沿科學(xué)基礎(chǔ)研究已經(jīng)刻不容緩，從科學(xué)研究觀點(diǎn)看，是面向我國化學(xué)工業(yè)可持續(xù)發(fā)展的源頭創(chuàng)新；從環(huán)境友好觀點(diǎn)看，是從源頭上消除污染，為我國現(xiàn)階段大宗化學(xué)工業(yè)產(chǎn)品下游產(chǎn)業(yè)綠色化的必要技術(shù)支撐；從經(jīng)濟(jì)發(fā)展觀點(diǎn)看，是綜合利用資源、降低生產(chǎn)成本、發(fā)展創(chuàng)制高附加值產(chǎn)品經(jīng)濟(jì)的推動(dòng)力，符合可持續(xù)發(fā)展的要求。結(jié)合當(dāng)前化學(xué)學(xué)科的發(fā)展趨勢(shì)和國民經(jīng)濟(jì)的重大戰(zhàn)略需求，該項(xiàng)目重點(diǎn)解決如何實(shí)現(xiàn)不飽和烴轉(zhuǎn)化中的高效性、原子經(jīng)濟(jì)性等關(guān)鍵科學(xué)問題，包括：（1）溫和條件下不飽和烴化學(xué)鍵的高效、高選擇性切斷與重組；（2）不飽和烴高效轉(zhuǎn)化中催化劑的結(jié)構(gòu)創(chuàng)新和運(yùn)用創(chuàng)新；（3）不飽和烴多組分反應(yīng)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(zhì)中不飽和烴高效轉(zhuǎn)化的催化劑匹配性以及綠色介質(zhì)對(duì)反應(yīng)效率和催化反應(yīng)機(jī)理的影響規(guī)律；（5）不飽和烴高效轉(zhuǎn)化中的反應(yīng)歷程以及分子間弱相互作用對(duì)其的影響規(guī)律。針對(duì)以上關(guān)鍵科學(xué)問題，擬設(shè)置如下4個(gè)課題：（1）原子經(jīng)濟(jì)性的不飽和烴高效轉(zhuǎn)化新反應(yīng)研究；（2）不飽和烴高效轉(zhuǎn)化中的新催化體系研究；（3）環(huán)境友好和實(shí)用的不飽和烴高效轉(zhuǎn)化新方法研究；（4）不飽和烴高效轉(zhuǎn)化中的多尺度理論研究。針對(duì)上述研究內(nèi)容，將圍繞不飽和烴高效轉(zhuǎn)化中原子經(jīng)濟(jì)性和環(huán)境友好等重要科學(xué)問題開展工作，通過探索不飽和烴化學(xué)鍵高效、高選擇性切斷與重組的科學(xué)規(guī)律，發(fā)現(xiàn)具有原子經(jīng)濟(jì)性的新反應(yīng)，發(fā)現(xiàn)與發(fā)展用于不飽和烴高效轉(zhuǎn)化的催化劑新體系，同時(shí)利用多尺度的理論研究揭示不飽和烴官能化反應(yīng)的一些基本規(guī)律，指導(dǎo)催化劑和不飽和烴轉(zhuǎn)化反應(yīng)的發(fā)現(xiàn)和優(yōu)化；在此基礎(chǔ)上，發(fā)展若干環(huán)境友好和實(shí)用性的不飽和烴高效轉(zhuǎn)化反應(yīng)新方法。

關(guān)鍵詞：不飽和烴 原子經(jīng)濟(jì)性 環(huán)境友好 高效轉(zhuǎn)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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