Article
Chemistry, Physical
Vinicius Danilo Nonato Bezzon, Naidel Antonio Moreira dos Santos Caturello, Gustavo Martini Dalpian, Fabio Furlan Ferreira
Summary: In this study, the crystal structure of DOX was determined using a simulated annealing approach based on powder X-ray diffraction data, providing essential structural information for optimizing drug release processes and designing co-crystals or salts with different release properties.
JOURNAL OF MOLECULAR STRUCTURE
(2023)
Article
Materials Science, Ceramics
Miguel Angel Cobos, Patricia de la Presa, Ines Puente-Orench, Irene Llorente, Irene Morales, Asuncion Garcia-Escorial, Antonio Hernando, Jose Antonio Jimenez
Summary: Samples with different inversion parameter values were prepared through mechanical grinding and thermal annealing treatments, and characterized by X-ray, neutron diffraction, and magnetic measurements. The coexistence of short range antiferromagnetic and ferrimagnetic ordering at low temperature was confirmed for the first time, and a different magnetic phase diagram from previous reports was obtained.
CERAMICS INTERNATIONAL
(2022)
Article
Chemistry, Applied
Junhyuck Im, Jaewoo Jung, Kiho Yang, Donghoon Seoung, Yongmoon Lee
Summary: This study investigated the structural changes in zeolites fully exchanged with Sr, Cd, and Pb at temperatures ranging from room temperature to 350 degrees Celsius. The results showed that zeolites are easily dehydrated at high temperatures, and Sr and Pb may not have thermal stability while Cd remains intact.
MICROPOROUS AND MESOPOROUS MATERIALS
(2022)
Article
Pharmacology & Pharmacy
Lucas Barboza Moreira Pinheiro, Songsheng Tao, Elizabeth Culbertson, Gabriel Lima Barros de Araujo, Simon J. L. Billinge, Fabio Furlan Ferreira
Summary: The FDA has recently approved the first oral antiviral drug for treating mild to moderate cases of coronavirus disease. This study investigates the solid-state behavior of antiretroviral drugs in raw materials and milled compositions and reveals significant variations in phase purity of raw materials, posing risks for product quality.
INTERNATIONAL JOURNAL OF PHARMACEUTICS
(2022)
Article
Crystallography
Duc-Chau Nguyen, Chia-Chin Chu, Aswin Kumar Anbalagan, Chih-Hao Lee, Chia-Seng Chang
Summary: In this study, the bonding of metal-oxygen in the Ce-doped LaCoO3 system was explored using Rietveld refinement and synchrotron X-ray absorption techniques. The results showed that the addition of Ce caused a change in the structure of LaCoO3, making it best described by a cubic symmetry model. It was also found that Ce4+ was a more compatible dopant than Ce3+. X-ray absorption data supported the presence of partially filled La 5d-band and La-O bonds in pristine LaCoO3.
Article
Chemistry, Physical
Jiaxin Gong, Jiheng Li, Xiaoqian Bao, Ruifen Hou, Xuexu Gao
Summary: The crystal structure and magnetic structure of Tb-Dy-Fe compounds were studied before and after annealing heat treatment, revealing the existence of tetragonal and rhombohedral phases at room temperature. The volume proportion of the hexagonal phase increased after heat treatment, and the effect of structural distortion on the magnetostriction of Tb-Dy-Fe was discussed based on analytical results.
Article
Chemistry, Physical
Harikrishnan Ravichandran, Baskaran Irusan, Sathyaseelan Balaraman, Mani Govindasamy, Senthilnathan Krishnamoorthy, Manikandan Elayaperumal
Summary: In this study, rare earth Erbium metal incorporated orthoferrite nanoparticles were successfully synthesized and characterized using microwave-assisted technique. The unit cell structure was confirmed to belong to the orthorhombic-cubic phase with slightly induced distortion in bond distance between atoms. The vibrational frequencies of Er-O and Fe-O groups were observed and calculated, with a band gap of 2.1 eV and weak ferromagnetic property observed in the synthesized nanoparticles.
JOURNAL OF ALLOYS AND COMPOUNDS
(2022)
Article
Chemistry, Physical
Pu Zhao, Lin Ye, Guangchao Li, Chen Huang, Simson Wu, Ping-Luen Ho, Haokun Wang, Tatchamapan Yoskamtorn, Denis Sheptyakov, Giannantonio Cibin, Angus Kirkland, Chiu C. Tang, Anmin Zheng, Wenjuan Xue, Donghai Mei, Kongkiat Suriye, Shik Chi Edman Tsang
Summary: By immobilizing a single molecular Re species on the inner surface of a Y zeolite with Bronsted acid sites within atomic proximity, active pairs of Re OMS-BAS are formed, showing high catalytic activity for olefin metathesis reactions. The synergy within the active pairs is revealed by studying the coadsorption geometry of olefin substrates, which aligns olefin molecules to the Re OMS for efficient intermediate formation. This concept of using two isolated active sites of different functionalities within atomic proximity in a confined cavity provides opportunities for designing synergistically catalytic materials.
Article
Chemistry, Physical
Kenji Iwase, Shuhei Ishida, Takashi Ueno, Kazuhiro Mori
Summary: This study investigated the residual hydrogen occupation mechanisms in MgZn2-type and CaCu5-type cells during the hydrogen absorption-desorption process. The results revealed the structural changes and deuterium occupation in NdNi3Dx and provided insights into the preferred deuterium sites in different cell types.
JOURNAL OF ALLOYS AND COMPOUNDS
(2022)
Article
Chemistry, Multidisciplinary
Simon Keilholz, Roman Paul, Leonhard Yuuta Dorsch, Holger Kohlmann
Summary: The reduction of WO3 and V2O5 with hydrogen was studied using in situ X-ray powder diffraction. The intermediates V4O9, V6O13, and VO2 were identified in the reduction of V2O5, while H0.23WO3 and W10O29 were found as intermediates in the reduction of WO3. The intermediates of V2O5 cannot be prepared as single phases, unlike those of WO3 which can be isolated. Heating and flow rates had minimal influence on the formation of intermediates.
CHEMISTRY-A EUROPEAN JOURNAL
(2023)
Article
Chemistry, Physical
Seohee Yun, Yongjae Lee
Summary: Birnessite is a layered manganese oxide mineral with various interlayer cations and water molecules. Cation substitution can alter its crystal structure and chemical properties. The distribution of interlayer cations and water molecules affects the interlayer spacing and the oxidation state of Mn.
APPLIED CLAY SCIENCE
(2023)
Article
Geochemistry & Geophysics
Anne J. Whitworth, Helen E. A. Brand, Siobhan A. Wilson, Ian E. Grey, Natasha R. Stephen, Yesim Gozukara, Andrew J. Frierdich
Summary: This research investigates the occurrence of monoclinic symmetry in a natural natrojarosite sample using synchrotron powder X-ray diffraction, thermogravimetric analysis, and electron backscatter diffraction. The study reveals the presence of monoclinic symmetry in the natural natrojarosite, similar to synthetic monoclinic jarosite. The results also show spatial-structural variation within the sample, with areas of both monoclinic and rhombohedral natrojarosite coexisting. These findings suggest a more prevalent occurrence of monoclinic symmetry in natural jarosites than previously believed, which is significant for studying the crystal structure of jarosites.
AMERICAN MINERALOGIST
(2023)
Article
Engineering, Multidisciplinary
Ruiqi Zhao, Li Zhang, Benkai Guo, Yang Chen, Guangxin Fan, Zuquan Jin, Xuemao Guan, Jianping Zhu
Summary: Understanding the doping behaviors of impurity ions in mineralogical compositions is essential for optimizing the quality of sulphoaluminate cement clinker. This study systematically investigated the substitution preference of chromium in SAC clinker, showing that doping preference can be controlled by tuning the mineralogical compositions to control the valence state of Cr ions.
COMPOSITES PART B-ENGINEERING
(2021)
Article
Materials Science, Ceramics
Maryam Hasanzadeh Esfahani, Hojjat Naji, Casey A. Marjerrison, John Greedan, Mahdi Behzad
Summary: Two new RESmTi2O7 mixed metal oxides were synthesized using a modified solid state method. Characterization and analysis of the samples revealed the crystallographic parameters and crystal structure of the materials. Qualitative and quantitative phase analysis demonstrated the significant impact of RE ionic radius variations on the crystal structure of the pyrochlores.
CERAMICS INTERNATIONAL
(2022)
Article
Physics, Condensed Matter
Mekonnen Tefera Kebede, Venus Dillu, Sheela Devi, Sunil Chauhan
Summary: In this study, Bi1-xSmxFeO3 nanoparticles were prepared using sol-gel technique, and it was observed that the substitution of Sm led to a structural transformation from rhombohedral to orthorhombic, affecting the ferromagnetic properties.
PHYSICA B-CONDENSED MATTER
(2022)
Review
Chemistry, Multidisciplinary
Qi Xue, Zixuan Zhang, Bryan K. Y. Ng, Pu Zhao, Benedict T. W. Lo
Summary: This mini-review discusses recent progress in engineering single-atom catalysts through metal-organic frameworks (MOFs) and derivatives, emphasizing the stabilizing effects of MOFs and derivatives on SACs and the additional functionalities provided for different catalytic applications. The preparation approaches and the role of metal-support interactions in tuning catalytic properties are also summarized, alongside a discussion on how advanced techniques help elucidate the structure-activity relationship in SACs.
TOPICS IN CURRENT CHEMISTRY
(2021)
Article
Chemistry, Multidisciplinary
Magdalena M. Lozinska, Sophie Jamieson, Maarten C. Verbraeken, David N. Miller, Bela E. Bode, Claire A. Murray, Stefano Brandani, Paul A. Wright
Summary: The flexibility of the zeolite Rho framework enables tunable molecular sieving for rapid CO2 adsorption at room temperature. Fully copper-exchanged forms exhibit open structures even after dehydration, with low occupancy of window sites allowing for quick CO2 uptake. Cu-Rho shows potential for producing pure methane from CO2/CH4 mixtures at the expense of weaker CO2 interaction compared to Na-Rho. Additionally, Cu,Na-Rho materials with >2 Cu cations per unit cell display enhanced performance in CO2/CH4 breakthrough tests, showing improved CO2/CH4 selectivity and uptake.
CHEMISTRY-A EUROPEAN JOURNAL
(2021)
Article
Chemistry, Physical
Nathalie K. Fernando, Andrew B. Cairns, Claire A. Murray, Amber L. Thompson, Joshua L. Dickerson, Elspeth F. Garman, Nayera Ahmed, Laura E. Ratcliff, Anna Regoutz
Summary: This paper presents systematic studies of X-ray-matter interactions on two industrially important catalysts through XRD and XPS experiments, revealing changes in structure and electronic structure due to X-ray exposure and allowing for comparisons of stability between the catalysts. Radiation dose was estimated using RADDOSE-3D software and applied to experiments, with further insights drawn from DFT. These methods have great potential for application to other small molecular systems of scientific or industrial relevance.
JOURNAL OF PHYSICAL CHEMISTRY A
(2021)
Article
Education & Educational Research
Claire Murray, Yvonne Anderson, Charlie H. Simms, Michael K. Seery
Summary: The study found a significant bias towards naming and representing male scientists in the textbooks of the UK and Republic of Ireland, with less representation of female scientists. This gender bias may have implications for students' perceptions of science and career choices.
CHEMISTRY EDUCATION RESEARCH AND PRACTICE
(2022)
Article
Chemistry, Multidisciplinary
Qiong Liu, Hui Cheng, Tianxiang Chen, Tsz Woon Benedict Lo, Zhangmin Xiang, Fuxian Wang
Summary: This study presents a new strategy for designing carbon nitrides for highly selective and sustainable conversion of CO2 to CH3CHO, achieved through the selective photocatalytic hydrogenation of CO2 to CH3CHO using a modified polymeric carbon nitride under mild conditions.
ENERGY & ENVIRONMENTAL SCIENCE
(2022)
Article
Chemistry, Physical
Marcos A. R. da Silva, Ingrid F. Silva, Qi Xue, Benedict T. W. Lo, Nadezda Tarakina, Barbara N. Nunes, Peter Adler, Sudhir K. Sahoo, Detlef W. Bahnemann, Nieves Lopez-Salas, Aleksandr Savateev, Caue Ribeiro, Thomas D. Kuhne, Markus Antonietti, Ivo F. Teixeira
Summary: This study presents an alternative method for the preparation of highly active Fe single-atom catalysts (SACs) with Fe-N4 sites, which exhibit high selectivity in the oxidation of C-H bonds. The catalyst obtained through ion exchange can effectively oxidize C-H bonds to ketones under light irradiation.
APPLIED CATALYSIS B-ENVIRONMENTAL
(2022)
Article
Chemistry, Physical
Yi Xie, Pengfei Ou, Xue Wang, Zhanyou Xu, Yuguang C. Li, Ziyun Wang, Jianan Erick Huang, Joshua Wicks, Christopher McCallum, Ning Wang, Yuhang Wang, Tianxiang Chen, Benedict T. W. Lo, David Sinton, Jimmy C. Yu, Ying Wang, Edward H. Sargent
Summary: Renewable electricity-powered CO2 reduction to multi-carbon (C2+) products is a promising route for low-carbon-footprint fuels and chemicals. Acidic conditions offer a solution to the consumption of input CO2 by the electrolyte, but also promote the hydrogen evolution reaction. This study presents a design strategy that suppresses the activity of hydrogen evolution reaction by maximizing the co-adsorption of CO and CO2 on Cu-based catalysts.
Article
Chemistry, Physical
Bixian Ying, Jack R. Fitzpatrick, Zhenjie Teng, Tianxiang Chen, Tsz Woon Benedict Lo, Vassilios Siozios, Claire A. Murray, Helen E. A. Brand, Sarah Day, Chiu C. Tang, Robert S. Weatherup, Michael Merz, Peter Nagel, Stefan Schuppler, Martin Winter, Karin Kleiner
Summary: The syntheses of Ni-poor (NCM111) and Ni-rich (NCM811) lithium transition-metal oxides from hydroxide precursors are investigated using in situ synchrotron powder diffraction and near-edge X-ray absorption fine structure spectroscopy. The development of the layered structure of these two cathode materials proceeds via two utterly different reaction mechanisms. The necessity and impact of a preannealing step and a high-temperature holding step are also discussed.
CHEMISTRY OF MATERIALS
(2023)
Article
Chemistry, Physical
Hao Zhang, Ying Wang, Qiong Lei, Chiu Tang, Jun Yin, Tsz Woon Benedict Lo
Summary: This study tracks the evolution of Cu2O precursors with different morphologies during the electrochemical CO2 reduction reaction. The results reveal the importance of morphology on the reaction kinetics and highlight the structure-reactivity correlation. Density functional theory calculations validate the synergy between Cu2O and Cu phases.
Article
Chemistry, Physical
Kerstin Scheurrell, Ines C. B. Martins, Claire Murray, Franziska Emmerling
Summary: Mechanochemistry is an effective method for synthesizing organic compounds. Our study on the catalyst-free Knoevenagel reaction reveals a direct relationship between solvent polarity and reaction kinetics.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Nathalie K. Fernando, Hanna L. B. Bostrom, Claire A. Murray, Robin L. Owen, Amber L. Thompson, Joshua L. Dickerson, Elspeth F. Garman, Andrew B. Cairns, Anna Regoutz
Summary: X-ray characterisation methods play a crucial role in materials research but face challenges of radiation-induced sample change and damage. This study investigates the structural stability of [Rh (COD) Cl] (2) using powder X-ray diffraction synchrotron beamlines at various photon energies. The absorbed X-ray dose and radiation hardness of the catalyst are discussed, emphasizing the importance of considering X-ray parameters before conducting diffraction on radiation-sensitive organometallic materials.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Multidisciplinary
Senlin Chu, Changwoo Kang, Woonghyeon Park, Yu Han, Song Hong, Leiduan Hao, Hao Zhang, Tsz Woon Benedict Lo, Alex W. Robertson, Yousung Jung, Buxing Han, Zhenyu Sun
Summary: This study demonstrates the synergistic electrocatalytic reduction of CO2 to C2H4 at low overpotentials achieved by coupling single Sb atoms and oxygen vacancies of CuO. The highly dispersed Sb atoms greatly enhance the overall CO2 reduction efficiency and the selectivity towards C2H4.
Article
Chemistry, Multidisciplinary
Tianxiang Chen, Yong Wang, Qi Xue, Ching Kit Tommy Wun, Pui Kin So, Ka Fu Yung, Tai-Sing Wu, Yun-Liang Soo, Keita Taniya, Sarah Day, Chiu C. Tang, Zehao Li, Bolong Huang, Shik Chi Edman Tsang, Kwok-yin Wong, Tsz Woon Benedict Lo
Summary: This study successfully assembled supported multinuclear catalysts with controllable metal nuclearity and constituent composition in zeolites, utilizing the principles of coordination chemistry and solid-state chemistry. The observed synergistic effects in the catalytic performance of these catalysts have the potential to bridge the gap between homogeneous and heterogeneous catalysis.
CELL REPORTS PHYSICAL SCIENCE
(2022)
Article
Multidisciplinary Sciences
Zhenqing Zhao, Jongseo Park, Changhyeok Choi, Song Hong, Xiangchao Hui, Hao Zhang, Tsz Woon Benedict Lo, Alex W. Robertson, Zengxiang Lv, Yousung Jung, Zhenyu Sun
Summary: This study successfully increased the efficiency of ambient NRR for ammonia production by tuning the Te vacancies and surface hydrophobicity of two-dimensional TaTe2 nanosheets. It achieved remarkable NH3 faradic efficiency and maintained high stability, with the edge plane of TaTe2 and VTe identified as the main active sites for NRR.
Article
Chemistry, Physical
Joshua W. Makepeace, Jake M. Brittain, Alisha Sukhwani Manghnani, Claire A. Murray, Thomas J. Wood, William I. F. David
Summary: The study investigates the controlled solid-state synthesis of Li-N-H solid-solution anti-fluorite structures and the impact of different compositions on the thermal stability and ammonia reactivity of the materials, highlighting the potential use of compositional variation to control the properties of the material in gas storage and catalytic applications.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
