Furfural is directly converted to levulinate esters（isopropyl levulinate and furan-2-ylmethyl-levulinate） as potential biofuel feedstocks, through a combined catalytic strategy. Nb;O;-ZrO;mixed oxide microspheres ar...Furfural is directly converted to levulinate esters（isopropyl levulinate and furan-2-ylmethyl-levulinate） as potential biofuel feedstocks, through a combined catalytic strategy. Nb;O;-ZrO;mixed oxide microspheres are used as bifunctional catalysts for hydrogen-transfer hydrogenation and acid-catalyzed alcoholysis in isopropanol. Bifunctional catalysts improve sustainability of furfural conversion through process intensification. Hydrogen transfer hydrogenation from isopropanol avoids dangerous hydrogen gas, and abates process and environmental costs. Isopropyl levulinate and furan-2-ylmethyl-levulinate are the main products that can be applied as blending components in biodiesel or hydrocarbon fuels.展开更多
氢原子转移(hydrogen atom transfer,HAT)是自然界中的基本化学反应之一,准确预测其反应性和选择性对于合理设计相关化学反应至关重要。其中一种重要方法是通过预测反应的活化能垒来研究其反应性和选择性。本文从经验模型和机器学习模...氢原子转移(hydrogen atom transfer,HAT)是自然界中的基本化学反应之一,准确预测其反应性和选择性对于合理设计相关化学反应至关重要。其中一种重要方法是通过预测反应的活化能垒来研究其反应性和选择性。本文从经验模型和机器学习模型两个角度综述了当前预测活化能垒的研究进展。经验模型基于已知反应的实验数据和化学规律,采用经验公式(如线性方程)进行拟合,具有较好的可解释性,但在适用性和准确性方面存在一定局限性。而机器学习模型则能够处理更大量级的数据和更复杂的反应机理,在准确预测活化能垒方面更有潜力,但是预测效果依赖于数据的质量,并且可解释性较弱。最后,本文对未来如何开发更准确且可解释的活化能垒预测模型进行了展望,并且期待通过提高活化能垒预测模型的可解释性进而提高人们对反应活性影响因素的理解。展开更多
基金supported by the National Natural Science Foundation of China (21403248, 21174148, 21101161, and 21304101)
文摘Furfural is directly converted to levulinate esters（isopropyl levulinate and furan-2-ylmethyl-levulinate） as potential biofuel feedstocks, through a combined catalytic strategy. Nb;O;-ZrO;mixed oxide microspheres are used as bifunctional catalysts for hydrogen-transfer hydrogenation and acid-catalyzed alcoholysis in isopropanol. Bifunctional catalysts improve sustainability of furfural conversion through process intensification. Hydrogen transfer hydrogenation from isopropanol avoids dangerous hydrogen gas, and abates process and environmental costs. Isopropyl levulinate and furan-2-ylmethyl-levulinate are the main products that can be applied as blending components in biodiesel or hydrocarbon fuels.
文摘氢原子转移(hydrogen atom transfer,HAT)是自然界中的基本化学反应之一,准确预测其反应性和选择性对于合理设计相关化学反应至关重要。其中一种重要方法是通过预测反应的活化能垒来研究其反应性和选择性。本文从经验模型和机器学习模型两个角度综述了当前预测活化能垒的研究进展。经验模型基于已知反应的实验数据和化学规律,采用经验公式(如线性方程)进行拟合,具有较好的可解释性,但在适用性和准确性方面存在一定局限性。而机器学习模型则能够处理更大量级的数据和更复杂的反应机理,在准确预测活化能垒方面更有潜力,但是预测效果依赖于数据的质量,并且可解释性较弱。最后,本文对未来如何开发更准确且可解释的活化能垒预测模型进行了展望,并且期待通过提高活化能垒预测模型的可解释性进而提高人们对反应活性影响因素的理解。
