Article
Chemistry, Multidisciplinary
Fubin Peng, Ying Sun, Chao Hua, Fang Bai, Hong Ma, Xiangping Hu, Xin Liu, Meiyun Zhang, Xinhong Wang
Summary: In this study, several polymetallic molybdenum-based catalysts were prepared and their activity and selectivity were investigated. It was found that CuAlMoO4 and CuAgAlMoO4 catalysts showed high yield in the epimerization of glucose reaction.
Article
Materials Science, Multidisciplinary
Xiaomei Yang, Xu Chen, Bin Lv, Yunlai Su, Lipeng Zhou
Summary: The synthesis time of Sn-Beta zeolite, an excellent catalyst for biomass derived carbohydrates, is shortened by using alkaline (earth) salt promoter. The addition of MgCl2 promotes the crystallization of Sn-Beta, resulting in high activity and selectivity for glucose conversion to methyl lactate (MLA). The Mg-Sn-Beta catalyst exhibits stability and recyclability.
MATERIALS CHEMISTRY AND PHYSICS
(2022)
Article
Engineering, Chemical
Yunlong Xu, Linlin Yang, Chunying Si, Shuoqi Zhang, Quanxing Zhang, Guixiang Zeng, Wei Jiang
Summary: The relationship between the local structure and activity of Sn-beta zeolite in the direct synthesis of lactide is clarified through experiments and DFT calculations. Open sites play a key role in the high activity of Sn-beta zeolite, and masking these sites significantly decreases the reaction rate. This work provides valuable information for the precise design of efficient catalysts for the one-step synthesis of lactide.
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
(2022)
Article
Nanoscience & Nanotechnology
Kachaporn Saenluang, Wanmai Srisuwanno, Saros Salakhum, Chadatip Rodaum, Pannida Dugkhuntod, Chularat Wattanakit
Summary: Hierarchical Sn-substituted ZSM-48 nanostructures were successfully synthesized using amorphous Sn-Si nanobeads as starting materials. The presence of Sn-Si nanobeads improved the crystallization and dissolution rate of zeolites, resulting in a uniform spherical morphology and a high fraction of tetrahedral Sn in the framework. The catalytic performance of Sn-Si/ZSM-48 in glucose conversion to fructose was significantly enhanced, demonstrating the potential of hierarchical ZSM-48 for glucose upgrading applications.
ACS APPLIED NANO MATERIALS
(2021)
Article
Chemistry, Inorganic & Nuclear
Lu Fang, Siyang Yan, Huifang Wu, Mingrui Wang, Teng Du, Tianlong Wang, Jiaxu Liu, Changgong Meng, Xinwen Guo, Limin Ren
Summary: A defect-guided etching-regrowth strategy is proposed to selectively anchor active centers on the external surface for forming highly exposed acid sites in zeolite catalyst synthesis. The results show the prominent advantages of the hierarchical structure with highly exposed and synergetic acid sites.
INORGANIC CHEMISTRY
(2022)
Article
Materials Science, Ceramics
Zhaoyang Liu, Jingkun Yu, Xiangnan Wang, Xue Zhang, Jiakang Wang, Danbin Jia, Tianpeng Wen, Zhengguo Yan, Lei Yuan, Beiyue Ma
Summary: This work successfully synthesized magnesium borate and aluminum borate whiskers with a high aspect ratio, and studied the phase transformation and morphology evolution of the whiskers. It was found that a rich boron environment and appropriate reaction temperature are crucial factors affecting the composition and morphology of the borate whiskers. Mg2B2O5 whiskers were obtained with a diameter of several hundred nanometers and a length-diameter ratio of 10-60 when the B/Mg ratio was 1.5:1 and the reaction temperature was 800 degrees C. For Al18B4O33 whiskers, a synthesis temperature of 1000 degrees C and a B/Al ratio of 3:9 were found to be optimal in terms of whisker morphology.
JOURNAL OF ASIAN CERAMIC SOCIETIES
(2021)
Article
Chemistry, Applied
Qiang Cai, Xiaoyang Yue, Wen-Sheng Dong
Summary: The bimetallic modified Fe-Sn/Beta catalyst showed high efficiency in converting glucose into methyl lactate, with good analytical performance and stability.
JOURNAL OF POROUS MATERIALS
(2021)
Article
Nanoscience & Nanotechnology
Yan Liu, Tingting Li, Shilei Qiao, Zhongchao Heng, Tianyu Zhao, Huicai Wu, Ting Xiong, Jingyue Li, Xingyue Yao, Liling Long, Yuqin Xiang, Qian Liu, Lijun Lu, Tingyu Liang, Jialing Chen, Fang Jin
Summary: Different Sn/H-zeolite catalysts were prepared and investigated for their catalytic reactions at varying reaction temperature and composition of the reaction gas. The results showed that adjusting the fraction of ammonia and/or ethane in the gas was effective in enhancing certain reaction routes and inhibiting others. By comparing the catalysts at 600 degrees C, it was found that the Sn/H-FER-zeolite catalyst exhibited promising performance with higher selectivity to ethene and CO compared to a Co catalyst. The special topology and pore/channel system of FER zeolite played a role in the synergistic effect of catalytic reactions.
ACS APPLIED MATERIALS & INTERFACES
(2023)
Article
Engineering, Environmental
Xiaoling Chen, Ying Wang, Tiesen Li, Xiaotao Bi, Lilong Jiang, Xiaojun Bao, Chan Wang, Jingdong Xu, Yuanyuan Yue
Summary: A deep understanding of the formation mechanism is crucial for the rational design and controllable synthesis of zeolites. In this study, the formation mechanism of NaA zeolite from submolten salt depolymerized kaolin is elucidated. The proposed mechanism involves the reorganization of SMS-K and the self-assembly of mesoscale intermediates.
CHEMICAL ENGINEERING JOURNAL
(2023)
Article
Chemistry, Multidisciplinary
Pannida Dugkhuntod, Narasiri Maineawklang, Chadatip Rodaum, Peerapol Pornsetmetakul, Kachaporn Saenluang, Saros Salakhum, Chularat Wattanakit
Summary: Various metals such as Sn, Ge, and Zr were successfully incorporated into MFI nanosheets, resulting in high external surface area and mesopore volume without large metal oxides aggregated on zeolite surfaces. The XRD peaks shifting indicated the successful introduction of heteroatoms in MFI nanosheets, while UV-Vis absorbance spectra showed the tetrahedral coordination of metal species in the zeolite framework. The SnMFI-NS samples demonstrated outstanding catalytic behavior in fructose selectivity (>85%) due to the high dispersion of metal isomorphous species.
Editorial Material
Chemistry, Multidisciplinary
Pannida Dugkhuntod, Narasiri Maineawklang, Chadatip Rodaum, Peerapol Pornsetmetakul, Kachaporn Saenluang, Saros Salakhum, Chularat Wattanakit
Summary: Various metals have been incorporated into MFI nanosheets successfully, resulting in zeolites with high surface area and mesopore volume. The successful introduction of heteroatoms in the framework has been confirmed by UV-Vis absorbance spectra and XRD peaks shift.
Article
Chemistry, Physical
Feng-Ge Wang, Bin Liu, Hui-Ying Wang, Zhong-Yuan Lin, Yi-Wen Dong, Ning Yu, Ren-Ni Luan, Yong-Ming Chai, Bin Dong
Summary: The incorporation of borate through a facile and scalable molten salt method into FeNi layered double hydroxides has been shown to enhance the catalytic activity for oxygen evolution reaction. The synthesized FeBi@FeNi LDH exhibits improved OER activity with enhanced durability, making it a promising catalyst for efficient energy conversion systems.
JOURNAL OF COLLOID AND INTERFACE SCIENCE
(2022)
Article
Materials Science, Ceramics
Lulu Song, Yunxia Wang, Alex C. Hannon, Steve Feller, Wu Li, Yongquan Zhou, Fayan Zhu
Summary: In this study, xLi2O.(1-x) B2O3 (0.1 < x < 0.48) glass was studied using Raman spectroscopy combined with peaks fitting and density analysis. The changes in structural units and tetracoordinated boron content (N4) were determined with the increase of Li2O content. The correlation between the basic structural units (Bo3 , Bo2O- and Bo4- ) and properties (mass density, atomic density, and molar volume) of lithium borate glass was established using the genetic function approximation algorithm (GFA). Understanding the transformation mechanism between structural units can help explore their effects on macroscopic properties.
JOURNAL OF NON-CRYSTALLINE SOLIDS
(2023)
Article
Physics, Applied
Ran Xu, Qingshan Zhu, Zhuo Xu, Yujun Feng
Summary: By doping Sr content to enhance antiferroelectricity and reduce the sharpness of the hysteresis loop, this study was able to suppress slow discharge current caused by FE-AFE switching and enhance power density. Higher power density could be achieved by lowering discharge energy density but increasing discharge speed.
JOURNAL OF APPLIED PHYSICS
(2021)
Article
Chemistry, Physical
Yanhui Sun, Tengyue Hou, Shupeng Sun, Haiying Du, Shouhang Fu, Jing Wang
Summary: This study investigates the formaldehyde sensing mechanism of SnO2/Na-ZSM-5 zeolite composite using computational methods and experimental validation. The structure-transport properties of formaldehyde and acetone in Na-ZSM-5 were analyzed using molecular simulation and Monte Carlo techniques. The study finds that formaldehyde has higher adsorption energy and net charge transfer on the zeolite compared to acetone, and the oxygen vacancies of SnO2 in the composite enhance the sensitivity to formaldehyde. The synergistic effects of the zeolite and the oxygen vacancies of SnO2 significantly enhance formaldehyde sensitivity and selectivity for the sensor.
APPLIED SURFACE SCIENCE
(2022)
Article
Chemistry, Physical
Swarit Dwivedi, Jitendra Mata, Samir H. Mushrif, Alan L. Chaffee, Akshat Tanksale
Summary: The presence of molecular clusters in methanol-water and formaldehyde-methanol-water mixtures has been observed, including hydrophobic clusters of methanol, a three-dimensional hydrogen-bonded network of water with the solute, and linear chains of methanol at high methanol compositions. The size of the molecular clusters calculated from small-angle neutron scattering data matches closely with molecular dynamics simulation results.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2021)
Article
Chemistry, Physical
Ojus Mohan, Rong Xu, Samir H. Mushrif
Summary: Research focused on developing boron-promoted nickel (NiB) catalyst by modifying the microstructure of nickel catalysts to improve stability, albeit reducing activity. Through the study of single-atom alloys (SAA), it was found that Mn-NiB SAA catalyst can effectively reduce the CO2 activation barrier, enhancing catalytic activity.
JOURNAL OF PHYSICAL CHEMISTRY C
(2021)
Article
Chemistry, Physical
Nicholas A. Jose, Jithin John Varghese, Samir H. Mushrif, Hua Chun Zeng, Alexei A. Lapkin
Summary: The study focused on the effects of different solvent environments on the structure and aggregation dynamics of two-dimensional metal organic framework nanosheets, revealing that solvent-surface interactions can control oriented attachment and impact adsorption properties. Liquid cell transmission electron microscopy provided insights into these interactions, while density functional theory calculations suggested the role of binding energy in this behavior. The research highlights the potential of solvent-mediated mechanisms in manipulating the properties of MOF nanomaterials.
JOURNAL OF PHYSICAL CHEMISTRY C
(2021)
Article
Chemistry, Multidisciplinary
Arul Mozhi Devan Padmanathan, Samir H. Mushrif
Summary: The limited understanding of condensed-phase biomass chemistry hinders the bottom-up design of lignocellulose pyrolysis. This study investigates the influence of condensed-phase and finite temperature effects on glycosidic bond cleavage, a key step in cellulose breakdown, using computational strategies and cellobiose as a model compound. Two temperature-dependent reaction regimes were identified, providing insights into cellulose chemistry in the condensed phase.
REACTION CHEMISTRY & ENGINEERING
(2022)
Article
Chemistry, Physical
Sagar Bathla, Chi-Cong Tran, Serge Kaliaguine, Samir H. Mushrif
Summary: Transition metal carbide catalysts have potential as alternatives to precious-metal catalysts for biomass hydrodeoxygenation. This study demonstrates how doping oxophilic metal tungsten into molybdenum carbide can alter its structure, activity, and selectivity. The mixed metal carbide MoWC with tungsten overlayers is found to be the most stable microstructure, showing improved deoxygenation selectivity and reduced hydrogenation.
Article
Chemistry, Multidisciplinary
Jose Carlos Velasco Calderon, Jyotsna S. Arora, Samir H. Mushrif
Summary: This study investigates the reaction pathways and elementary reaction steps associated with the formation of humins initiated by 5-HMF under acid-catalyzed conditions using computational methods. The results show that humin formation starts with the rehydration of HMF and involves aldol addition and condensation reactions. The rate-determining step is found to be the aldol-addition reaction.
Article
Chemistry, Physical
Arul Mozhi Devan Padmanathan, Rahul Vaidya, Samir H. Mushrif
Summary: In this study, the effect of lignin on cellulose pyrolysis is investigated using a first-principles based molecular approach. The presence of lignin in the pyrolytic melt is found to reduce the activation free energy barrier for cellulose activation, while lignin-rich melt without covalent linkage compounds (LCC) has little impact. The findings provide valuable insight into the chemistry of cellulose pyrolysis.
SUSTAINABLE ENERGY & FUELS
(2023)
Article
Chemistry, Organic
Seth Beck, Samir H. H. Mushrif
Summary: This study computationally demonstrates that the predominant β-O-4 linkage in lignin can act as a branching point via an α-O-γ lignin linkage, which fundamentally changes the understanding and utilization perspective of lignin structure.
ORGANIC & BIOMOLECULAR CHEMISTRY
(2023)
Article
Chemistry, Physical
Teseer Bahry, Shang Jiang, Umesh Jonnalagadda, Wen Liu, Benoit Teychene, Francois Jerome, Samir H. Mushrif, Prince N. Amaniampong
Summary: This study presents a novel catalytic chemistry for the demethylenation of benzyl alcohol to phenol using a combination of an earth-abundant transition metal oxide (CuO) catalyst and high frequency ultrasound (HFUS). The reaction takes place in water and at room temperature. By characterizing the catalyst, analyzing the chemistry and acoustics, using isotope labelling and density functional theory computations, the researchers unveil the molecular reaction mechanism, which involves benzaldehyde as an intermediate. Water is not only a benign solvation medium, but also directly participates in the reaction by undergoing dissociation due to sonolysis. The adsorption of the OH from water on the catalyst surface inhibits recombination and activates the C-H bond in benzyl alcohol, leading to the formation of benzaldehyde and its incorporation into the phenyl ring to form phenol.
CATALYSIS SCIENCE & TECHNOLOGY
(2023)
Article
Chemistry, Physical
Shang Jiang, Samir H. Mushrif
Summary: In this study, the surface-specific U values for NiO and Co3O4 were determined using XPS and DFT+U methods, and adsorbates corresponding to experimentally observed XPS shifts were identified. These findings are important for analyzing experimental XPS data and accurately predicting adsorption and reaction energetics on these catalysts.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Multidisciplinary
Jose Carlos Velasco Calderon, Samir H. Mushrif
Summary: The selectivity of biomass transformation to platform chemicals in condensed phase is affected by the solvent environment. The choice of solvent model is crucial for accurately calculating reaction energetics and understanding the role of solvent in altering the reactions.
REACTION CHEMISTRY & ENGINEERING
(2023)
Article
Chemistry, Physical
Kartavya Bhola, Quang Thang Trinh, Dapeng Liu, Yan Liu, Samir H. Mushrif
Summary: The presence of water can significantly influence the activation ability of methane on CuO catalyst, as it forms surface hydroxide species that facilitate the reaction. The activity and stability of the catalyst are both improved in the presence of water.
CATALYSIS SCIENCE & TECHNOLOGY
(2023)
Review
Chemistry, Multidisciplinary
Seth Beck, Phillip Choi, Samir H. Mushrif
Summary: This Review provides an overview of the state-of-the-art research on the microstructure of native biomass, including the linkages among individual biopolymers and the importance of quantifying biomass microstructure in developing mild, commercially viable, and carbon efficient deconstruction technologies.
REACTION CHEMISTRY & ENGINEERING
(2022)
Article
Chemistry, Physical
Seth Beck, Phillip Choi, Samir H. Mushrif
Summary: The covalent linkages between lignin and the surrounding carbohydrate network, known as lignin-carbohydrate complexes (LCCs), play a crucial role in biomass organization and recalcitrance. However, the existence and frequency of these LCC linkages have been controversial, and this study provides direct evidence of the molecular mechanism for the formation of benzyl ether and benzyl ester LCC linkages.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Ojus Mohan, Shambhawi, Alexei A. Lapkin, Samir H. Mushrif
CATALYSIS SCIENCE & TECHNOLOGY
(2020)
Article
Chemistry, Physical
Yifan Sun, Ye Lv, Wei Li, Jinli Zhang, Yan Fu
Summary: In this study, PtRu electrocatalysts were fabricated on carbon paper via cyclic electrodeposition for the electrocatalytic hydrogenation (ECH) of phenol. The Pt3Ru3 catalyst exhibited excellent activity and stability for the conversion of phenol to cyclohexanol at ambient temperature and various current densities. The in situ Raman spectroscopy and kinetic study revealed the hydrogenation mechanism of phenol over Pt3Ru3 in acidic electrolyte, providing an effective electrochemical strategy for the facile construction of durable electrode materials and efficient phenol hydrogenation.
JOURNAL OF CATALYSIS
(2024)
Article
Chemistry, Physical
Amir Shahzad, Khezina Rafiq, Muhammad Zeeshan Abid, Naseem Ahmad Khan, Syed Shoaib Ahmad Shah, Raed H. Althomali, Abdul Rauf, Ejaz Hussain
Summary: Photocatalytic hydrogen production through water splitting is an effective method for meeting future energy demands. In this study, researchers synthesized a 1 % Ag2S/Cu2S co-doped CdZnS catalyst and found that it can produce hydrogen at a higher rate. The co-doping of Ag2S and Cu2S in the CdZnS catalyst showed a synergistic effect, with Ag2S promoting oxidation reactions and Cu2S promoting reduction reactions.
JOURNAL OF CATALYSIS
(2024)
