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Insights into the Bimetallic Effects of a RhCo Catalyst for Ethene Hydroformylation: Experimental and DFT Investigations
Industrial & Engineering Chemistry Research ( IF 3.8 ) Pub Date : 2020-09-25 , DOI: 10.1021/acs.iecr.0c03437 Ning Huang 1 , Boyang Liu 1 , Xiaocheng Lan 1 , Tiefeng Wang 1
Industrial & Engineering Chemistry Research ( IF 3.8 ) Pub Date : 2020-09-25 , DOI: 10.1021/acs.iecr.0c03437 Ning Huang 1 , Boyang Liu 1 , Xiaocheng Lan 1 , Tiefeng Wang 1
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Rh-based bimetallic catalysts are promising ligand-free heterogeneous catalysts for hydroformylation reactions. It is important to understand the mechanism of this bimetallic promotion for designing highly selective and active heterogenous catalysts. In this work, the RhCo bimetallic catalyst was investigated focusing on the promotion effect of Co for the gas-phase hydroformylation of ethene. Adding Co to Rh increased both the catalytic productivity and selectivity to oxygenates. In situ diffuse reflectance infrared Fourier transform spectroscopy and CO-temperature programmed desorption were used to characterize CO adsorption. The results showed that the addition of Co to Rh changed the CO adsorption modes and strength for the Rh-based catalyst. Modulated CO adsorption strength was important to enhance selectivity. Density functional theory calculations were carried out to reveal the reaction mechanism. A reaction pathway was proposed to clarify the reason for enhanced selectivity on a RhCo bimetallic catalyst and show that the ratio between CO migration and desorption played a great role in this reaction.
中文翻译：
深入研究RhCo催化剂对乙烯加氢甲酰化的双金属作用：实验和DFT研究
Rh基双金属催化剂是用于加氢甲酰化反应的有希望的无配体的非均相催化剂。了解这种双金属促进机理对于设计高选择性和活性多相催化剂至关重要。在这项工作中，研究了RhCo双金属催化剂，重点研究了Co对乙烯气相加氢甲酰化的促进作用。向Rh添加Co既提高了催化生产率，又提高了对含氧化合物的选择性。原位扩散反射红外傅里叶变换光谱和CO温度程序解吸被用来表征CO吸附。结果表明，向Rh中添加Co改变了Rh基催化剂的CO吸附方式和强度。调节的CO吸附强度对于提高选择性很重要。进行了密度泛函理论计算以揭示反应机理。提出了一条反应路径以阐明在RhCo双金属催化剂上选择性提高的原因，并表明CO迁移与解吸之间的比例在该反应中起着重要作用。
更新日期：2020-10-21
中文翻译：
深入研究RhCo催化剂对乙烯加氢甲酰化的双金属作用：实验和DFT研究
Rh基双金属催化剂是用于加氢甲酰化反应的有希望的无配体的非均相催化剂。了解这种双金属促进机理对于设计高选择性和活性多相催化剂至关重要。在这项工作中，研究了RhCo双金属催化剂，重点研究了Co对乙烯气相加氢甲酰化的促进作用。向Rh添加Co既提高了催化生产率，又提高了对含氧化合物的选择性。原位扩散反射红外傅里叶变换光谱和CO温度程序解吸被用来表征CO吸附。结果表明，向Rh中添加Co改变了Rh基催化剂的CO吸附方式和强度。调节的CO吸附强度对于提高选择性很重要。进行了密度泛函理论计算以揭示反应机理。提出了一条反应路径以阐明在RhCo双金属催化剂上选择性提高的原因，并表明CO迁移与解吸之间的比例在该反应中起着重要作用。
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