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首页> 外文期刊>RSC Advances >Effect of alumina hydroxylation on glycerol hydrogenolysis to 1,2-propanediol over Cu/Al2O3: combined experiment and DFT investigation
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Effect of alumina hydroxylation on glycerol hydrogenolysis to 1,2-propanediol over Cu/Al2O3: combined experiment and DFT investigation

机译：氧化铝羟基化对Cu / Al2O3上甘油氢解制1,2-丙二醇的影响：结合实验和DFT研究

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摘要

Experimental and theoretical studies were performed to investigate the glycerol hydrogenolysis to 1,2-propanediol (1,2 PD) over Cu/Al2O3 and the alumina hydration effect on catalytic activity. The experimental results show that glycerol hydrogenolysis on Cu/Al2O3 is highly active and selective to 1,2 PD, and water contained in the glycerol feedstock can decrease the catalytic reactivity. The DFT calculations demonstrate that the improved catalytic activity on Cu/Al2O3 compared to pure copper catalyst is assisted by the acidic sites (Al sites) of the alumina surface and its partial hydration. The alumina hydroxylation significantly modifies its Al site activity. The Al site and the copper site on hydroxylated alumina show similar affinity for glycerol and acetol adsorption. The Al site shows lower barrier energy of the glycerol initial O-H bond cleavage than the Cu site. However, water contained in reactants additional to water produced during the dehydration step may initially reduce the number of active Al sites, consequently, the catalytic reactivity decreases.
机译：进行了实验和理论研究，以研究在Cu / Al2O3上甘油氢解为1,2-丙二醇（1,2 PD）以及氧化铝水合对催化活性的影响。实验结果表明，在Cu / Al2O3上的甘油氢解反应活性高，对1,2 PD具有选择性，甘油原料中的水分会降低催化反应性。 DFT计算表明，与纯铜催化剂相比，对Cu / Al2O3的催化活性得到了提高，这归功于氧化铝表面的酸性位点（Al位点）及其部分水合。氧化铝羟基化显着改变了其Al位点活性。羟基氧化铝上的Al位点和铜位点对甘油和丙酮醇的吸附具有相似的亲和力。 Al位点显示出甘油初始O-H键裂解的阻挡能低于Cu位点。然而，除在脱水步骤中产生的水外，反应物中所含的水起初可减少活性Al位点的数量，因此，催化反应性降低。

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