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Review
Chemistry, Multidisciplinary
Tiancheng Pu et al.
Summary: Strong metal-support interactions (SMSI) is a classic yet fast-growing area in catalysis research. By regulating the interfacial interactions, SMSI phenomenon can encapsulate and stabilize metal nanoparticles, significantly impacting catalytic performance. Engineering SMSI provides a promising approach to steer catalytic performance and tackle energy and environmental challenges effectively.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Article
Chemistry, Multidisciplinary
Xinyu Liu et al.
Summary: Reactive metal-support interactions (RMSIs) can be initiated at a much lower temperature by using an atomically thick Ga2O3 coating of Pd nanoparticles. This leads to the formation of rarely reported Ga-rich PdGa alloy phases, which significantly enhance the catalytic activity in CO2 hydrogenation reaction. In situ infrared spectroscopy reveals that the Ga-rich phases favor formate formation and its subsequent hydrogenation, resulting in high productivity.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
Article
Multidisciplinary Sciences
Zheng Chen et al.
Summary: This study investigates the dynamic evolution of metal-support coordination in single atom catalysts and reveals that it can change the electronic structure of the active center, thereby enhancing or weakening the metal-adsorbate bonding. This effect has potential implications for increasing catalyst activity.
NATURE COMMUNICATIONS
(2023)
Article
Multidisciplinary Sciences
Yangyang Liu et al.
Summary: The chlor-alkali process is important in the chemical industry due to the diverse usage of chlorine gas. However, current chlorine evolution reaction (CER) electrocatalysts have inefficiencies that result in high energy consumption. This study presents a highly active single-atom ruthenium catalyst for the electro synthesis of chlorine in seawater-like solutions. The catalyst exhibits low overpotential and high stability and selectivity, offering potential for efficient chlorine production from seawater.
NATURE COMMUNICATIONS
(2023)
Article
Chemistry, Physical
Xiao-Chen Sun et al.
Summary: The study developed a novel synthetic strategy to activate the Au-CeO2 interface, leading to significantly enhanced selectivity and activity in CO2 reduction reactions with a high Faradaic efficiency. This superior performance was attributed to the activated interface and abundant Au delta+ species generated by strengthened metal-support interactions.
Article
Chemistry, Physical
Didi Li et al.
Summary: The surface structure of catalysts plays a crucial role in their catalytic performance. This study reveals that manipulating the catalyst surface reconstruction process can enhance long-term stability and catalytic activity by controlling the composition of reducing agents during activation.
Review
Chemistry, Multidisciplinary
Shenlong Zhao et al.
Summary: Studying the structure-activity correlations of electrocatalysts is crucial for improving the conversion of electrical to chemical energy. Recent evidence obtained through operando characterization techniques shows that the structural evolution of catalysts, caused by their interaction with electric fields, electrolytes, and reactants/intermediates, leads to the formation of real active sites. It is therefore important to summarize the research advances in structural evolution and envision future developments. In this Minireview, the fundamental concepts associated with structural evolution, the triggers of this evolution, and advanced operando characterizations are discussed. The reversibility of structural evolution in heterogeneous electrocatalysis, with a focus on the oxygen evolution and CO2 reduction reactions, is also highlighted. Finally, the key challenges and opportunities in this exciting field are presented.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2022)
Article
Chemistry, Physical
Guang-Jie Xia et al.
Summary: Interstitial Ti defects and O vacancies are common in TiO2-x catalytic support materials and play significant roles in catalytic performance. Au clusters on TiO2-x surface can induce outward diffusion and surface segregation of interstitial Ti defects, promoting the regrowth of TiO2 islands. The interaction between different metal clusters and interstitial Ti affects the diffusion rates and provides insights into reaction mechanisms.
Article
Chemistry, Physical
George Yan et al.
Summary: Understanding the structural dynamics of catalysts under reaction conditions is essential for catalyst design. In this study, supported rhodium catalysts were found to undergo atomic-scale restructuring in response to carbon monoxide. The pressure of CO product stabilized CO-liganded rhodium clusters, and reversible restructuring between CO-ligand-free rhodium clusters and CO-liganded clusters was observed. These findings highlight the importance of considering product molecules in the atomic-scale understanding of catalytic active sites and mechanisms.
Article
Chemistry, Multidisciplinary
Ji Yang et al.
Summary: This study reveals the restructuring of the as-synthesized Cu-N4 single-atom site to nanoparticles during the electrochemical reduction of nitrate to ammonia. The restructuring and the enhancement of the ammonia production rate occur concurrently with the applied potential switching. The Cu nanoparticles are found to be the genuine active sites for nitrate reduction to ammonia.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2022)
Article
Multidisciplinary Sciences
Zhe Wang et al.
Summary: This study proposes a novel orthogonal decomposition method to decouple the electronic and geometric effects of metal catalysts. The results suggest that the work function of the support can modulate the selectivity of the catalyst, as observed in Pt nanoparticles supported on various materials.
NATURE COMMUNICATIONS
(2022)
Article
Chemistry, Physical
Gang Wan et al.
Summary: Catalytic transformations play a critical role in various processes such as energy conversion and decarbonization. This review emphasizes the importance of dynamic insights into the structural and redox transformations of catalysts for understanding and controlling their performance.
Review
Chemistry, Physical
Zhouxin Luo et al.
Summary: This review provides a comprehensive overview and analysis of the formation mechanisms and surface energy minimization mechanisms of SMSI, as well as its applications in catalysts. It offers important insights for further research and design of advanced heterogeneous catalysts.
ADVANCED ENERGY MATERIALS
(2022)
Article
Chemistry, Multidisciplinary
Xiaowan Bai et al.
Summary: This study evaluates the dynamic stability of single copper atom catalysts under realistic reaction conditions using a constant-potential hybrid-solvation dynamic model. The adsorption of H is found to be the key driving force for the leaching of copper single atoms from the catalyst surface. The study provides a fundamental understanding of the dynamic stability of Cu single-atom catalysts and calls for a reassessment of the stability of currently reported single-atom catalysts considering realistic reaction conditions.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2022)
Article
Chemistry, Physical
Huibo Zhao et al.
Summary: This study reports a novel copper-based catalyst with isolated active copper sites for the hydrogenation of CO2 to methanol. The Cu-1-O-3 units in the Cu-Zr catalyst are found to contribute solely to methanol synthesis, while small copper clusters or nanoparticles with Cu-Cu structural patterns are responsible for the formation of CO by-product. Additionally, the migration of Cu-1-O-3 units to the catalyst surface during the catalytic process accelerates CO2 hydrogenation. These findings extend the application potential of single-atom catalysts for thermal catalytic CO2 hydrogenation and provide insights for the design of high-performance copper-based catalysts to meet industrial demand.
Article
Chemistry, Multidisciplinary
Bjorn Hasa et al.
Summary: The flow electrolyzer mass spectrometry (FEMS) technique, incorporating a gas-diffusion electrode design, enables the detection of reactive volatile or gaseous species at high operating current densities (>100 mA cm(-2)), overcoming the limitations of traditional operando mass spectrometry. Researchers used FEMS and isotopic labelling to elucidate the oxygen incorporation mechanism in acetaldehyde formation, providing direct experimental evidence of an isotopic scrambling mechanism.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2021)
Article
Chemistry, Physical
Benjamin K. Miller et al.
Summary: A fundamental challenge in heterogeneous catalysis is understanding the relationship between surface structure and reactivity, with operando approaches being valuable in differentiating active and spectator structures. An atomic resolution operando approach using mass spectrometry and imaging techniques was applied to the oxidation of carbon monoxide over a supported ruthenium catalyst, revealing that RuO2 layers formed under some reaction conditions are actually spectator species that diminish the catalyst's activity.
Article
Multidisciplinary Sciences
Yuanyuan Li et al.
Summary: This study reveals the dynamic characteristics of a Pt/CeO2 system for the water gas shift reaction, showing the formation and transformation of perimeter Pt-0-O vacancy-Ce3+ sites that regulate adsorbate behaviors and play a key role in the catalytic mechanism. The dynamic nature of these sites is crucial for understanding the reaction mechanism.
NATURE COMMUNICATIONS
(2021)
Article
Chemistry, Physical
Xiansheng Li et al.
Summary: The study combines spectroscopy and theoretical modeling to propose a phase diagram of atomically dispersed platinum on ceria, revealing the structural changes of platinum under different temperatures and oxygen partial pressures. The results show that high-temperature activation promotes the aggregation of supported atomically dispersed platinum into nanoparticles, enhancing the activity towards low-temperature carbon monoxide oxidation. This work emphasizes the structure-activity relationship in supported metal catalysts and suggests a suitable method to determine the quantity of each species before investigating the reaction mechanism.
Review
Chemistry, Multidisciplinary
Xiong Liu et al.
Summary: This review systematically summarizes recent advances in complete reconstruction, including fundamental understandings of reconstruction, characteristics and design principles of reconstructed catalysts, types of reconstruction-involved precatalysts, and the development trends of complete reconstruction.
ADVANCED MATERIALS
(2021)
Article
Chemistry, Multidisciplinary
Dong Jiang et al.
Summary: Tailoring the local environment of isolated Pt2+ by thermal-shock (TS) synthesis leads to a highly active and thermally stable Pt-1/CeO2 catalyst, showing exceptional low-temperature performance in CO oxidation reactions.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2021)
Article
Chemistry, Physical
Liqiang Ai et al.
Summary: A new ReaxFF force field was developed to study the interactions between Fe/Ni binary alloy surface and supercritical water, revealing a selective oxidation of Fe by SCW leading to dealloying of the alloy surface. The study sheds light on the oxidation mechanism of Fe/Ni alloy surfaces in SCW and indicates the potential for improving oxidation resistance through adjustments in the content and distribution of nickel atoms in the alloy.
APPLIED SURFACE SCIENCE
(2021)
Article
Chemistry, Multidisciplinary
Jie Huang et al.
Summary: The study revealed the dynamic evolution of active Fe species and carbon species during CO pre-reduction of Fe-Zr catalysts on CO2 hydrogenation to light olefins using different ZrO2 supports. The m-ZrO2 support promoted the formation of more chi-Fe5C2 species, contributing to a high yield of light olefins in products. Tuning the physicochemical properties of supports could enhance the iron catalyst activity for CO2 hydrogenation to olefins.
ACS SUSTAINABLE CHEMISTRY & ENGINEERING
(2021)
Article
Chemistry, Physical
Cheol Woo Park et al.
Summary: GNNFF framework accurately predicts atomic forces using machine learning, achieving high performance and computational speed across various material systems, and accurately predicting the forces of large MD systems after training on smaller systems. The Li diffusion coefficient obtained through MD simulation using this framework shows good accuracy compared to AIMD.
NPJ COMPUTATIONAL MATERIALS
(2021)
Article
Chemistry, Multidisciplinary
Xiangcheng Shi et al.
Summary: The importance of experimental characterization and operando modeling in the design of catalysts is described, as well as the gap between operando modeling and current computational models, proposing multiscale computational modeling methods to achieve operando modeling.
Review
Chemistry, Physical
Yaqiong Zeng et al.
Summary: This article summarizes the recent advances of in situ/operando Mo ssbauer technique for probing heterogeneous catalysts and electrode materials, highlighting its unique role in different catalytic systems and the emerging technique for studying single-atom catalysts. The outlook and challenges towards further application and rising influence of in situ/operando Mo ssbauer spectroscopy in heterogeneous catalysis are also discussed.
Review
Chemistry, Multidisciplinary
Beien Zhu et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2020)
Article
Chemistry, Multidisciplinary
Langli Luo et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2020)
Article
Chemistry, Physical
Nabankur Dasgupta et al.
JOURNAL OF CHEMICAL PHYSICS
(2020)
Article
Chemistry, Physical
Xiansheng Li et al.
Article
Chemistry, Physical
Xiaoben Zhang et al.
Article
Energy & Fuels
Shenlong Zhao et al.
Review
Chemistry, Physical
Min Tang et al.
Review
Chemistry, Multidisciplinary
Lichen Liu et al.
TRENDS IN CHEMISTRY
(2020)
Article
Chemistry, Physical
Arno Bergmann et al.
Article
Chemistry, Multidisciplinary
Ming Xu et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2018)
Article
Chemistry, Physical
Xiuyun Wang et al.
ACS APPLIED ENERGY MATERIALS
(2018)
Article
Chemistry, Multidisciplinary
John C. Matsubu et al.
Article
Multidisciplinary Sciences
Lei Nie et al.
Review
Chemistry, Multidisciplinary
Franklin (Feng) Tao et al.
Article
Chemistry, Physical
Joseph R. Michalka et al.
JOURNAL OF PHYSICAL CHEMISTRY C
(2016)
Article
Chemistry, Multidisciplinary
Yang-Gang Wang et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2016)
Article
Chemistry, Multidisciplinary
Beien Zhu et al.
Review
Chemistry, Physical
Thomas P. Senftle et al.
NPJ COMPUTATIONAL MATERIALS
(2016)
Article
Multidisciplinary Sciences
Lei Zhang et al.
Article
Multidisciplinary Sciences
Yang-Gang Wang et al.
NATURE COMMUNICATIONS
(2015)
Article
Chemistry, Multidisciplinary
Miguel A. Banares
ADVANCED MATERIALS
(2011)
Review
Chemistry, Multidisciplinary
Alessandro Barducci et al.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE
(2011)
