Review
Chemistry, Physical
Zhong-Pan Hu, Jingfeng Han, Yingxu Wei, Zhongmin Liu
Summary: Zeolites and metal-zeolites are widely used porous materials in industry. However, the dynamic evolution of the zeolite framework and the metal-zeolite interface still poses several fundamental questions. Recent progress in characterization techniques and theoretical calculations has provided a deeper understanding of the dynamic evolution of zeolites at the atomic scale. This critical Review focuses on the breaking and formation of T-O-T bonds, transformation of metal valence state, phase evolution, and migration, comparing proposed mechanisms and analyzing their suitability in different experimental conditions.
Article
Chemistry, Multidisciplinary
Christian Schroeder, Stacey Zones, Michael Ryan Hansen, Hubert Koller
Summary: The zeolite catalyst SSZ-42 exhibits a high abundance of hydrogen-bonded Bronsted acid sites, with the classification and diversity of hydrogen bonding affecting chemical shifts. The alignment of oxygen atoms is expected to impact their role in catalytic reactions.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2022)
Article
Chemistry, Physical
Swetarekha Ram, Seung-Cheol Lee, Satadeep Bhattacharjee
Summary: The study found that on magnetic bimetallic surfaces, the slope between oxygen (O) and nitrogen (N), fluorine (F) is positive, while the slopes with other elements are negative.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2021)
Article
Chemistry, Multidisciplinary
Yunping Zhai, Youju Wang, Junwen Chen, Shihang Liang, Yongrui Wang, Yibin Luo, Xingtian Shu
Summary: The zeolite structure and acidic property have significant effects on the activity and selectivity in gas-phase alkylation of benzene with ethylene. By modifying the structure and acidity of zeolites, the activity and selectivity of the reaction can be controlled.
Article
Chemistry, Multidisciplinary
O. Singh, A. Agrawal, B. M. Abraham, R. Goyal, C. Pendem, B. Sarkar
Summary: In this study, a Zn-based MOF-zeolite composite was synthesized for the production of BTX from IPA, showing high selectivity and stability in a fixed-bed reactor. The composites combine monodispersed HZSM-5 zeolites with acidic IRMOF-1 to achieve the desired catalytic performance.
MATERIALS TODAY CHEMISTRY
(2022)
Article
Chemistry, Multidisciplinary
Guangyue Xu, Xiang Zhang, Zhuoya Dong, Wanying Liang, Tianci Xiao, Huiyong Chen, Yanhang Ma, Yang Pan, Yao Fu
Summary: In this study, a ferric catalyst confined in a zeolite framework was synthesized, which exhibited high selectivity and stability, and showed resistance to coking.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Article
Chemistry, Multidisciplinary
Shaohong Wang, Pengchen Ma, Sason Shaik, Hui Chen
Summary: Valence-inverted reactivity (VIR) is discovered through high-level computations of excited states of Ni(II) complexes that are generated by triplet energy transfer, and it plays a significant role in C-H bond activation and cross-coupling reactions.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2022)
Article
Chemistry, Physical
Julia Schumann, Yutian Bao, Ryan T. Hannagan, E. Charles H. Sykes, Michail Stamatakis, Angelos Michaelides
Summary: The study identified a new physical effect where adsorption is destabilized on host sites within the perimeter of reactive dopant sites. This effect exhibits periodic trends across a range of adsorbates and combinations of host and dopant metals.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2021)
Article
Chemistry, Multidisciplinary
Yong Wang, Meng-Fan Wang, David James Young, Hua Zhu, Fei-Long Hu, Yan Mi, Zhen Qin, Shu Li Chen, Jian-Ping Lang
Summary: The bulkiness of the guest molecules influenced the conformation of the ligand, and thus the outcome of the cycloaddition reaction.
CHEMICAL COMMUNICATIONS
(2021)
Review
Chemistry, Physical
Sarah M. Stratton, Shengjie Zhang, Matthew M. Montemore
Summary: This article discusses the applications of volcano plots and scaling relations in catalyst design and understanding catalytic behavior, and points out the inherent performance limit of catalysts that follow the volcano plot paradigm. It also highlights the materials and design strategies that are not limited by volcano plots and scaling relations.
SURFACE SCIENCE REPORTS
(2023)
Article
Multidisciplinary Sciences
Yun Liu, Soren Holm, Jan Meisner, Yuan Jia, Qiong Wu, Toby J. Woods, Todd J. Martinez, Jeffrey S. Moore
Summary: External force exerted on cyclobutanes can dramatically influence product selectivity through nonstatistical dynamic effects, as demonstrated by experiments and computational modeling. This effect critically depends on external force, reactant stereochemistry, and intermediate stability.
Article
Engineering, Environmental
Ying Li, Yunpeng Chen, Zhonglu Guo, Chengchun Tang, Baisheng Sa, Naihua Miao, Jian Zhou, Zhimei Sun
Summary: The group discovered that by substituting a series of TM atoms in Mo3C2 MXene, the catalytic performance of CO2RR can be significantly improved, allowing for the selective reduction of CO2 to methane (CH4) and effectively lowering the limiting potential of the reaction.
CHEMICAL ENGINEERING JOURNAL
(2022)
Article
Chemistry, Inorganic & Nuclear
Ricardo A. Peralta, Michael T. Huxley, Jorge Albalad, Christopher J. Sumby, Christian J. Doonan
Summary: MOFs offer a unique matrix for isolating and stabilizing specific transition-metal complexes, and an in situ anion metathesis strategy facilitates the post-synthetic modification of Cu(I) complexes appended to MOFs. By exchanging coordinated chloride for weakly coordinating anions in the presence of CO or ethylene, labile MOF-appended Cu(I) complexes featuring CO or ethylene ligands are prepared and structurally characterized. This allows small and moderately sized molecules to access the isolated Cu(I) sites, displacing the place-holder CO ligand, mimicking ligand-exchange processes in Cu-centered catalysis.
INORGANIC CHEMISTRY
(2021)
Article
Chemistry, Physical
Cheng Zeng, Tuhina Adit Maark, Andrew A. Peterson
Summary: In this work, the authors use electronic structure calculations to systematically understand the binding energy susceptibilities of different adsorbates, materials, and surface sites to strain. They find several general trends, including the material susceptibility order, the relationship between coordination number and strain susceptibility, and the influence of adsorbate valency and composition. The resulting changes in binding energy do not follow the published slopes of linear scaling relations, but instead scale more closely with coordination number. The authors also use an eigenforce model to rationalize the strain trends.
JOURNAL OF PHYSICAL CHEMISTRY C
(2022)
Article
Chemistry, Applied
Manuel Moliner, Mercedes Boronat
Summary: In this article, recent advance in the design of zeolite-based catalysts is highlighted. Innovative rationalizations have been employed to guide towards molecular and atomic control, achieving enzymatic-like specificity and maximizing stabilization of key intermediates or reaction transition states. Professor Corma and his group have dedicated their career to proposing novel concepts in the field, enabling excellent fundamental research and industrial application of the advances.
MICROPOROUS AND MESOPOROUS MATERIALS
(2023)
Article
Chemistry, Physical
Xuefeng Shen, Yujue Du, Jiajia Ding, Chuanming Wang, Hongxing Liu, Weimin Yang, Zaiku Xie
Article
Chemistry, Physical
Ming-Yang Ni, Hong-Lei Wang, Lin-Xiu Cheng, Chun-Qi Sheng, Xuan Peng, Ke Deng, Chuan-Ming Wang, Run-Feng Chen, Qing-Dao Zeng, Jun-Hua Wan
Summary: The controllable assembly and alignment of fullerenes is crucial for improving optoelectronic device performance. Conjugated macrocycles were found to encapsulate electron-deficient fullerenes, forming a molecular-scale p-n junction that facilitates fast electron transfer and enhanced exciton dissociation. These self-assembled host-guest systems significantly increase the loading content of fullerenes and prevent aggregation, leading to molecular-scale van der Waals heterojunctions with rectified current density and potential for high-density data storage.
APPLIED SURFACE SCIENCE
(2021)
Article
Chemistry, Physical
Yuanyuan Yue, Jing Fu, Chuanming Wang, Pei Yuan, Xiaojun Bao, Zailai Xie, Jean-Marie Basset, Haibo Zhu
Summary: The gap between supply and demand for propylene is increasing, and propane dehydrogenation (PDH) with Lewis acid sites has been identified as an effective alternative for propylene production. The Sn-Beta zeolite catalyst showed high catalytic performance in PDH, with a positive correlation between dehydrogenation rate/cracking rate and the Lewis/Bronsted ratio. The Na-Sn-Beta-30 catalyst exhibited the best performance in PDH, delivering high propane conversion and propylene selectivity. The Sn-Beta zeolites are extremely stable and have potential for development as a new generation of PDH catalysts for propylene production.
JOURNAL OF CATALYSIS
(2021)
Article
Chemistry, Multidisciplinary
Lanlan Sun, Yu Wang, Chuanming Wang, Zaiku Xie, Naijia Guan, Landong Li
Summary: The study reports the high yield and selectivity of methane oxidation to methanol over Cu-CHA catalyst under water-involved conditions, with temperature-programmed surface reactions and isotope labeling experiments revealing the role of water in the reaction. Spectroscopic analysis and density functional theory calculations elucidate the catalytic mechanism of Cu-CHA.
Article
Chemistry, Physical
Wen-De Hu, Chuan-Ming Wang, Yang-Dong Wang, Jun Ke, Guang Yang, Yu-Jue Du, Wei-Min Yang
Summary: The study systematically investigates the active surface structure and reaction mechanism of syngas conversion on ZnAl2O4 spinel oxide, identifying ZnAl2O4(111) as the active surface for the conversion of syngas to methanol. Different reaction pathways are compared kinetically, highlighting the essential role of the zeolite component in bifunctional catalysts for syngas conversion.
APPLIED SURFACE SCIENCE
(2021)
Article
Chemistry, Inorganic & Nuclear
Guang Yang, Chuan-Ming Wang, Yi Li, Yu-Jue Du, Yang-Dong Wang, Zai-Ku Xie
Summary: This study systematically investigated the diffusion behavior of ethene in several 8-ring zeolites using molecular dynamic simulations. The results showed that the diffusion rate of ethene is related to the framework structure of the zeolites, the ethene loading, and the temperature. The diffusion of ethene varies in different zeolites, while the diffusion from one cage to another follows the Arrhenius plot. The activation energy and pre-exponential factor of ethene diffusion are correlated with the structure characteristics of the zeolites.
INORGANIC CHEMISTRY FRONTIERS
(2022)
Article
Chemistry, Multidisciplinary
Weijie Li, Guangjun Wu, Wende Hu, Jian Dang, Chuanming Wang, Xuefei Weng, Ivan da Silva, Pascal Manuel, Sihai Yang, Naijia Guan, Landong Li
Summary: This study presents a novel method for constructing uniform cobalt ions confined in faujasite zeolite (Co@Y), which exhibits unprecedented catalytic performance in the aerobic epoxidation of propylene. The Co@Y catalyst shows high conversion and selectivity, as well as excellent stability.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2022)
Article
Chemistry, Multidisciplinary
Ilya Popov, Patrick Bugel, Mariana Kozlowska, Karin Fink, Felix Studt, Dmitry Sharapa
Summary: In this paper, an analytical model of graphene nucleation and growth on Cu(111) surfaces is proposed, combining kinetic nucleation theory and DFT simulations of elementary steps. The analysis reveals unusual patterns of graphene growth and successfully reproduces the experimental characteristics of polycrystalline graphene samples in a computationally efficient way.
Article
Chemistry, Multidisciplinary
Xiaoliang Liu, Yu Wang, Jian Zhou, Chuanming Wang, Jing Shi, Yingchun Ye, Yangdong Wang, Jiawei Teng, Zaiku Xie
CHEMICAL COMMUNICATIONS
(2023)
Article
Chemistry, Physical
Junjie Su, Lin Zhang, Haibo Zhou, Yingchun Ye, Xusheng Zheng, Chang Liu, Su Liu, Wenqian Jiao, Xiaoliang Liu, Chuanming Wang, Yangdong Wang, Zaiku Xie
Summary: This study systematically compared the catalytic performances of ZnAlOx oxides with different Zn/Al ratios and corresponding bi-component catalysts in the syngas conversion. It was found that the ZnAl2O4 spinel surface is the active site for CO activation while the strong Lewis acid sites of the oxide surface adsorb methanol strongly, inhibiting its desorption. The additional Zn-containing phase in ZnAlOx oxides with a higher Zn/Al ratio acts as a ZnO component to cover the strong acid sites and enhance methanol desorption, leading to higher catalytic performance. The anti-trap effect for bridging intermediates on oxide components is proposed as an effective strategy in bifunctional catalysis.
Article
Chemistry, Physical
Jun Ke, Wen-De Hu, Yu-Jue Du, Yang-Dong Wang, Chuan-Ming Wang, Zai-Ku Xie
Summary: Through microkinetic simulations, this study reveals that the MTO conversion in H-SAPO-34 zeolite mainly occurs through the olefin-based cycle under different reaction conditions. By controlling the reaction conditions, the contribution ratio of the aromatic-based and olefin-based cycles can be adjusted, which is essential for catalyst and process optimization.
Review
Chemistry, Multidisciplinary
Xiaoliang Liu, Chuanming Wang, Jian Zhou, Chang Liu, Zhicheng Liu, Jing Shi, Yangdong Wang, Jiawei Teng, Zaiku Xie
Summary: Increasing social sustainability contributes to the advancement of industrial catalysis through the use of zeolite catalysts. However, the diffusion regulations within the pores and channels of zeolites are often overlooked. Understanding the structure-transport-reactivity relationships can provide guidelines for designing high-performance catalysts.
CHEMICAL SOCIETY REVIEWS
(2022)
Article
Chemistry, Physical
Yu-Jue Du, Wen-De Hu, Chuan-Ming Wang, Jian Zhou, Guang Yang, Yang-Dong Wang, Wei-Min Yang
Summary: The study found that in ZSM-5, the ZnOH+ species is unstable and may convert to the other three Zn species based on thermodynamics analysis. The dehydrogenation reaction involves the Zn-alkyl fragment, and the concerted pathway is kinetically favored over the stepwise pathway.
CATALYSIS SCIENCE & TECHNOLOGY
(2021)
Article
Chemistry, Multidisciplinary
Junjie Su, Chang Liu, Songlin Liu, Yingchun Ye, Yujue Du, Haibo Zhou, Su Liu, Wenqian Jiao, Lin Zhang, Chuanming Wang, Yangdong Wang, Zaiku Xie
Summary: Tailoring silicoaluminophosphate zeolite structure and acid site strength can achieve high selectivity to ethylene and propylene in the direct conversion of syngas, showing potential for industrial applications. By comparing and controlling catalysts, better results can be achieved.
CELL REPORTS PHYSICAL SCIENCE
(2021)
Article
Chemistry, Physical
Jun Ke, Yang-Dong Wang, Chuan-Ming Wang
Summary: Hydrogenation of CO2 to methanol, ethanol and other oxygenates is an emerging attractive process, with Pd(211) found to be more active than Pd(111) and an optimal reaction temperature of around 500 K. COOH is identified as the key intermediate in CO2 activation, and CO insertion with CHx contributes to C-C bond coupling. Formation energy scaling relations of intermediates and transition states on different Pd surfaces have been established for microkinetic simulation.
CATALYSIS SCIENCE & TECHNOLOGY
(2021)
Article
Chemistry, Physical
Zi-Ye Liu, Qian-Yu Wang, Ji-Ming Hu
Summary: In this study, a layered carbon dot composite catalyst (NiFe LDH@CDs) was prepared using a one-step coprecipitation method, without the need for heating or hydrothermal treatment. The CD-functionalized catalyst facilitated rapid charge transfer and accelerated the oxygen evolution reaction. Additionally, the heterojunction structure formed between NiFe LDH and CDs efficiently suppressed photoelectron-hole recombination.
CATALYSIS SCIENCE & TECHNOLOGY
(2024)
Article
Chemistry, Physical
Rohit Kumar, Ankit Kumar Srivastava, Palaniyappan Nagarasu, Vedichi Madhu, Ekambaram Balaraman
Summary: We designed and synthesized a NN-CoII bidentate complex and used it for the amination of alcohols under mild and solventless conditions. The complex exhibited good reactivity towards both primary and sterically hindered secondary alcohols, providing high yields of amines. The pyrazole moiety in the ligand played a crucial role in the reaction. Furthermore, we demonstrated the reusability of the complex as a homogeneous cobalt catalyst.
CATALYSIS SCIENCE & TECHNOLOGY
(2024)
Article
Chemistry, Physical
Shivanand Chettri, Liang-Ting Wu, Sagarmani Rasaily, Debesh Sharma, Bikram Gurung, Rajani Dewan, Sudarsan Tamang, Jyh-Chiang Jiang, Anand Pariyar
Summary: Replicating the enzymatic surface microenvironment in vitro is challenging, but constructing an analogous model could facilitate our understanding of surface effects and aid in developing an efficient bioinspired catalytic system. In this study, five unique Cu2O morphologies were generated, and the surface morphology variations were found to be a consequence of differences in the exposure of low-index facets. The reactivity of Cu2O was found to be influenced by the proportion of {110} planes, with r-Cu2O exhibiting the highest reactivity.
CATALYSIS SCIENCE & TECHNOLOGY
(2024)
Article
Chemistry, Physical
Yong Tang, Jianhao Qiu, Dingliang Dai, Guanglu Xia, Lu Zhang, Jianfeng Yao
Summary: Defect engineering has been shown to improve the photocatalytic performance. This study investigated the use of defect-rich UiO-66-NH2 wrapped by ZnIn2S4 as a catalyst for photocatalytic H2O2 production. The defects in UiO-66-NH2 enhanced O-2 adsorption and charge separation, leading to higher H2O2 yield. The insights from this work can advance the research in defect engineering of MOFs and photocatalytic H2O2 synthesis.
CATALYSIS SCIENCE & TECHNOLOGY
(2024)
Article
Chemistry, Physical
Ruiyang Qu, Shuxin Mao, Jana Weiss, Vita A. Kondratenko, Evgenii V. Kondratenko, Stephan Bartling, Haifeng Qi, Annette-Enrica Surkus, Kathrin Junge, Matthias Beller
Summary: The hydrogenation of amides, a challenging reaction usually performed at high temperatures, has been achieved under milder conditions using a new Pt-MoOx/TiO2 catalyst. This catalyst system enables the selective hydrogenation of various amides and imides.
CATALYSIS SCIENCE & TECHNOLOGY
(2024)
Article
Chemistry, Physical
Xiaoran Niu, Ao Wang, Lei Tong, Lei Wang, Yuan Kong, Chenliang Su, Hai-Wei Liang
Summary: This study introduces a novel intermetallic PdCu3 catalyst supported on defective nanodiamond-graphene (ND@G), which exhibits high selectivity (95%) and remarkable activity (turnover frequency: 2940 h(-1)), six times higher than that of the commercial Lindlar catalyst.
CATALYSIS SCIENCE & TECHNOLOGY
(2024)
Review
Chemistry, Physical
Zhiyuan Zheng, Yiming Yue, Hongying Zhuo, Qinggang Liu, Yanqiang Huang
Summary: This review presents the recent research advances on single-atom catalysis for deep reduction of CO2. Detailed introductions and summaries were classified into three categories based on proton-coupled multi-electron transfer approaches: strengthening metal-support interaction, rational design and regulation of coordination environment, and development of SACs with multi-atom active sites. The challenges and future research directions in the field of SACs for CO2 reduction are also proposed.
CATALYSIS SCIENCE & TECHNOLOGY
(2024)
Article
Chemistry, Physical
Shiv Kumar, Paramita Datta, Anup Bhunia, Swadhin K. Mandal
Summary: This article reports a transition-metal-free process for in situ denitrogenation of tosylhydrazones, resulting in the production of various sulfones. The authors used a phenalenyl-based odd alternant hydrocarbon as a photoredox catalyst, which acted as a potent oxidant to facilitate the denitrogenation reaction. The method showed wide functional-group tolerance and high yields, making it suitable for late-stage modification of natural products.
CATALYSIS SCIENCE & TECHNOLOGY
(2024)
Article
Chemistry, Physical
L. A. Luque-Alvarez, J. Gonzalez-Arias, F. Romero-Sarria, T. R. Reina, L. F. Bobadilla, J. A. Odriozola
Summary: Currently, the production of acetic acid through the carbonylation reaction of methanol has limitations, leading to the exploration of alternative methods using heterogeneous catalysts. This study investigates the methanol carbonylation reaction over a Cu-H-MOR catalyst and proposes a reaction mechanism based on the catalytic behavior and performance of the catalyst. The results provide insights into the reaction mechanism and the involvement of acid and redox centers.
CATALYSIS SCIENCE & TECHNOLOGY
(2024)
