Driving the Transformation to Digital Catalysis

This invited Team Profile was created by a group of scientists working on concepts for research data management in catalysis in the Department of Inorganic Chemistry at the Fritz-Haber-Institut (FHI) der Max-Planck-Gesellschaft in Berlin. They recently published an article about their views on the ongoing digital transformation in catalysis research, in which the structure and current status of catalysis data are analyzed to highlight the benefits of FAIR data. Considering the fundamental aspects of catalysis as a kinetic phenomenon, they discuss how working methods should change to achieve a deeper understanding of the physical principles governing catalysis and discover new catalysts. “Achieving Digital Catalysis: Strategies for Data Acquisition, Storage and Use”, C. P. Marshall, J. Schumann, A. Trunschke, Angew. Chem. Int. Ed. Engl. 2023, 62, e202302971 .     

Leveraging Expertise in Thermal Catalysis to Understand Plasma Catalysis

Best practices in testing heterogeneous catalysts are translated to plasma-catalytic experiments. Independent determination of plasma-catalytic and plasma-chemical contributions is essential. Non-porous catalyst particles are preferred because active sites inside sub-micron pores cannot contribute. Temperature variation is needed to determine kinetics, despite the complexity of thermal effects in plasma. Rigorous checks on catalyst deactivation and mass balance are needed. Plasma enhanced reversed reactions should be minimized by keeping conversion low and far from thermodynamic equilibrium, preventing underestimation of the rate of forward reaction. In contrast, plasma-catalytic studies often aim at conversions surpassing thermodynamic equilibrium, not obtaining any information on kinetics. Calculation of catalyst activity per active sites (turn-over-frequency) requires also appropriate characterization to determine the number of active sites. The relationship between kinetics and thermodynamics for plasma-catalysis is discussed using endothermic decomposition of CO₂ and exothermic synthesis of ammonia from N₂ and H₂ as examples. Assuming Langmuir–Hinshelwood and Eley-Rideal mechanisms, the effect of excitation of reactant molecules on activation barriers and surface coverages are discussed, influencing reaction rates. The consequences of reversed reactions are considered. Plasma-catalysis with catalysts applied for thermal catalysis at much higher temperature should be avoided, as adsorbed species are bonded too strongly resulting in low rates.     

稀土金属在不对称催化中的应用:从均相催化到异相催化

稀土金属的配位数较高,可通过容纳大型手性配体,构筑手性环境,催化不对称反应的定向发生,在工业生产特别是制药工程中具有重要应用价值.本文以Henry反应、Mannich反应和Strecker反应为例,总结回顾了稀土金属催化剂在此类反应中的设计思路、性能特点与应用前景,旨在展现稀土金属催化剂兼具融合均相催化与异相催化的优势...     

第十五届全国催化学术会议 低碳经济中的催化科学与技术

<正>http://www.15ncc.org2010年11月28日-12月2日中国·广州第十五届全国催化学术会议定于2010年11月28日-12月2日在广州白云国际会展中心召开。会议由中国化学会催化专业委员会主办,华南理工大学承办。     

“中国催化三十年进展回顾”专栏前言

为纪念中国化学会成立八十周年, 中国化学会出版了《高速发展的中国化学: 1982~2012》一书. 其中第二十八章为催化部分. 三十年来, 我国的催化事业在基础研究和应用成果转移转化方面取得了丰硕的成果, 主要表现在: 一大批研究成果获得国内外各种奖项;学术论文数量和质量显著提高; 经济效益和社会效益明显; 形成了诸多新的学科生长点并取得了重要进展; 人才队伍数量和创新能力明显提升.     

两相催化——均相催化多相化新进展*

评述了水溶性膦配体和两相催化研究领域的进展, 探讨了固载水相催化、温控相转移催化和氟两相体系等新型两相催化体系。两相催化在烯烃的氢甲酰化反应、不饱和化合物的加氢反应以及其它有机反应中获得了广泛的应用。     

化学公会:我国第一个化学专业团体

The Chemical Society founded in the era of The Reform Movement of 1898 was the first chemical society in China. Through the research on its background and the cause of its establishment, it was found that it played an exemplary role in the establishment and development of the chemical society.     

Simulations to Cover the Waterfront for Iron Oxide Catalysis

Hematite has been widely studied for catalytic water splitting, but the role of the interactions between catalytic sites is unknown. In this paper, we calculate the oxygen evolution reaction free energies and the surface adsorption distribution using a combination of density functional theory and Monte Carlo simulations to “cover the waterfront,” or cover a wide range of properties with a simulation of the hematite surface under working conditions. First, we show that modeling noninteracting catalytic sites provides a poor explanation of hematite's slow reaction kinetics. The interactions between the catalytic site may hinder catalysis through the strong interactions of *OH₂ and *OOH intermediates, which cause the reaction to revert back to the *O intermediate. Hence, neighboring interactions may be a possible reason for the abundant, experimentally observed *O intermediate on the surface. This study demonstrates how neighboring sites impact the energy required for catalytic steps, thus providing new avenues to improve catalysis by controlling neighboring site interactions.