Article
Energy & Fuels
A. Ariharan, K. Ramesh, R. Vinayagamoorthi, M. Sandhya Rani, B. Viswanathan, S. Ramaprabhu, V Nandhakumar
Summary: A facile method of self-phosphorous doped porous carbon has been developed without using any activation process, showing high H-2 storage capacity and specific capacitance. The carbon material exhibits excellent cyclic stability and shows potential for industrial applications.
JOURNAL OF ENERGY STORAGE
(2021)
Article
Chemistry, Physical
Xinyong Cai, Wencai Yi, Jiao Chen, Linguo Lu, Bai Sun, Yuxiang Ni, Simon A. T. Redfern, Hongyan Wang, Zhongfang Chen, Yuanzheng Chen
Summary: By using structure design and simulation, researchers have discovered a new carbon nitride framework with high porosity and N content, which exhibits extremely high theoretical capacity and feasibility for experimental realization in lithium-ion batteries. Furthermore, the study found that this carbon nitride framework can be further expanded and constructed to maintain high Li storage capacity.
JOURNAL OF MATERIALS CHEMISTRY A
(2022)
Article
Chemistry, Multidisciplinary
Chaochao Dun, Sohee Jeong, Yi-Sheng Liu, Noemi Leick, Tracy M. Mattox, Jinghua Guo, Joo-Won Lee, Thomas Gennett, Vitalie Stavila, Jeffrey J. Urban
Summary: Designing interfaces with thermodynamic and kinetic specificity is crucial for hydrogen storage. The addition of a thin layer of MgCl2 on a porous Mg(BH4)(2)-based framework has been shown to significantly improve hydrogen desorption performance, reduce decomposition temperature and activation barrier, and prevent oxidation of the decomposed system.
Article
Chemistry, Physical
Yanan Zhang, Lei Zhang, Hongzhe Pan, Haifeng Wang, Qingfang Li
Summary: The hydrogen storage behavior of Li-decorated two-dimensional porous hydrogen substituted graphyne (HsGY) was studied, revealing the potential of Li-decorated HsGY as a new medium for H2 storage.
APPLIED SURFACE SCIENCE
(2021)
Article
Chemistry, Multidisciplinary
Qiang Lu, Binyuan Zhang, Lianlian Zhang, Yulian Zhu, Weijiang Gong
Summary: This study proposes the AsC5 monolayer as a stable material for hydrogen storage, which can be enhanced by decorating with Li atoms. The Li-decorated AsC5 monolayer shows promising hydrogen storage capacity and high desorption temperature, suggesting its potential application in hydrogen storage.
Article
Chemistry, Physical
K. V. S. Mani Chandrika, V Prathyusha
Summary: Due to their biodegradability and low toxicity, biopolymers have attracted much attention in material science. The strong intermolecular hydrogen bonding in biopolymers makes them stable and promising adsorbents. In this study, chitin is explored as a potential hydrogen storage material and density functional theory calculations show that chitin can adsorb thirty hydrogen molecules, making it a naturally available hydrogen storage material. The adsorption is facilitated by charge transfer from the heteroatoms on the adsorbent to the adsorbed hydrogen molecules, and weak dispersion forces are observed between the adsorbate and the adsorbent. The adsorbent also has a high gravimetric density and the adsorption process is thermodynamically favorable.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2023)
Article
Engineering, Electrical & Electronic
Muhammad Isa Khan, Syeda Masooma Zaigam, Abdul Majid, Ghulam Nabi, Muhammad Bilal Tahir
Summary: The adsorption mechanism of a hydrogen molecule on a 2D buckled Antimonene (Sb) monolayer decorated with four Mg atoms was investigated. The four evenly dispersed Mg atoms exhibited a rising binding energy trend of 0.12 eV, 0.32 eV, 0.63 eV, and 1.03 eV, with a total binding energy of 2.1 eV. Increasing the number of hydrogen molecules up to 20 resulted in increased adsorption energies (hydrogen storage capacity) that remained within the optimal range of 2.7 eV to -6.4 eV (0.68 wt% to 8.4 wt%) on the 4 Mg decorated Sb. The thermodynamic stability was confirmed at temperatures ranging from 400 K to 600 K. Various properties were calculated and discussed, indicating that Mg decorated Sb is an efficient hydrogen storage material.
MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING
(2023)
Article
Chemistry, Physical
Ajit Kundu, Brahmananda Chakraborty
Summary: Through Density Functional Theory simulations, Yttrium-doped Triazine has been identified as a promising material for reversible hydrogen storage, with a storage capacity of 7.3 wt% and an average binding energy of -0.33 eV/H-2. The structural stability and metal clustering have been confirmed through Molecular Dynamics simulations, and the mechanism of interaction has been explored. This research shows great potential for Yttrium-doped Triazine as an environmentally friendly alternative fuel for transportation.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2022)
Article
Chemistry, Physical
Hao Qi, Xiang Wang, Hongshan Chen
Summary: This paper investigates the decoration of superalkali NLi4 on graphene and its hydrogen storage properties using first principles calculations. The results show that NLi4 can be stably anchored on graphene, providing more adsorption sites for hydrogen. Each NLi4 unit can adsorb up to 10 H2 molecules, with high reversible storage capacities suitable for ambient temperature hydrogen storage.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2021)
Article
Chemistry, Multidisciplinary
Sergio M. F. Vilela, Jorge A. R. Navarro, Paula Barbosa, Ricardo F. Mendes, German Perez-Sanchez, Harriott Nowell, Duarte Ananias, Filipe Figueiredo, Jose R. B. Gomes, Joao P. C. Tome, Filipe A. Almeida Paz
Summary: This report describes the acid-base postsynthetic modification of isotypical porous rare-earth-phosphonate MOFs to create a truly multifunctional system with enhanced CO2 adsorption and the ability to separate various gases. The introduction of K+ ions notably increases the electrical conductivity of the material, making it one of the best conducting MOFs reported to date.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2021)
Article
Chemistry, Physical
Dayoung Ryu, Jihan Kim
Summary: In this work, an algorithm is developed to computationally generate double-linker metal-organic frameworks (MOFs) and a large database of hypothetical double-linker MOFs is built. These MOFs, which contain two organic ligands bridging two different metal clusters, tend to have large pore volumes compared to experimentally synthesized MOFs, and can expand the potential applications in energy and environmental-related fields.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Polymer Science
Tugba Oren Varol, Sebahat Topal, Ozgul Hakli, Esma Sezer, Ulku Anik, Turan Ozturk
Summary: In this study, electropolymerization of pre-synthesized ThPDITh was conducted on Au button electrode and the properties of the resulting polymer P(ThPDITh) were investigated. The experimental results confirmed that P(ThPDITh) is capable of undergoing multiple reversible redox processes, making it a good candidate for enhancing the capacitance and energy density of electrode material. The capacitance values obtained from different measurements all showed good agreement with each other, indicating the reliability of the findings.
JOURNAL OF APPLIED POLYMER SCIENCE
(2021)
Article
Chemistry, Physical
Humaira Seema, Christian Kemp, Sidra Subhan, Muhammad Yaseen
Summary: This study fabricates nickel nanoparticle-carbon hybrid composite via solvothermal technique and investigates its potential for hydrogen storage. The results show that carbonized Ni-MOF74 sample at 500 degrees C exhibits significantly improved hydrogen storage capacity compared to the parent material. These Ni-carbon hybrid materials are believed to be cost effective and promising for hydrogen storage.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2022)
Article
Energy & Fuels
Merin Pulikkottil, Anitta Thomas, Muralidharan Malamal Neelanchery, Veena Gopalan Elavumkal, Seema Ansari
Summary: A flexible solid-state supercapacitor (FSC) with high efficiency and porous electrode material derived from mahogany fruit shell waste is reported. The activated carbon produced from mahogany fruit shell shows a specific capacitance of 267 F g(-1) and outstanding capacitance retention of 97% even after 10,000 charge-discharge cycles. The MSAC-based FSC exhibits a high specific capacitance of 121 F g(-1) and shows wide electrochemical window, flexibility, ease of handling, safety, and high capacitance retention of 78% after 2000 charging-discharging cycles.
Article
Chemistry, Inorganic & Nuclear
Tang-ming Li, Bing-qian Hu, Jing-hua Han, Wangting Lu, Fan Yu, Bao Li
Summary: The rational design of sulfur-containing layered MOF materials directly as water-splitting catalysts can lead to the development of cost-effective, environmentally friendly, and low-energy-consumption electrocatalysts based on the findings of this study.
INORGANIC CHEMISTRY
(2022)
Article
Chemistry, Physical
Michael Fischer, Linus Freymann
Summary: By studying AST-type zeotypes, it was found that except for SiO2-AST, all systems exhibit significant deformations, with pyritohedron-like distortion occurring in GeO2- and GaPO4-AST, and fluoride ions being displaced towards one corner of the cag in AlPO4- and GaPO4-AST. Distortions are randomly distributed in TMA-containing zeotypes, while showing a preferential orientation in systems with QNU cations.
Article
Chemistry, Physical
Michael Fischer
Summary: In all-silica zeolites synthesized via the fluoride route, the energetically preferred fluoride location within cages is predicted using dispersion-corrected density functional theory (DFT), with simulations showing the key role of distances between fluoride anions and nearest neighboring Si atoms in determining dynamic disorder. Longer-range interactions with organic structure-directing agents can suppress dynamic disorder in some cases, while there are no easily generalizable crystal-chemical rules to predict the most probable fluoride sites. This study sheds light on the behavior of fluoride anions in all-silica zeolites and their structure-directing role during synthesis.
JOURNAL OF PHYSICAL CHEMISTRY C
(2021)
Article
Chemistry, Physical
Filip Formalik, Bartosz Mazur, Michael Fischer, Lucyna Firlej, Bogdan Kuchta
Summary: This study analyzes the mechanism of gate opening deformation in flexible metal-organic framework materials using the phonon and adsorption-induced structural transformation concept and focuses on ZIF-8 structure as an example. The conditions leading to the gate opening transformation in ZIF-8 are determined based on structure-related quantities, and the energetic landscape of the deformation process is analyzed using the grand thermodynamic potential of adsorption. The conclusions are generalized to other flexible ZIF structures with the same topology.
JOURNAL OF PHYSICAL CHEMISTRY C
(2021)
Article
Chemistry, Multidisciplinary
Alexander Bodach, Thomas Bernert, Michael Fischer, Morten Brix Ley, Claudia Weidenthaler
Summary: Dehydrocoupling of the dimethylamine and borane adduct, NH(CH3)(2)-BH3, leads to dimethylaminoborane with a composition of NH(CH3)(2)-BH3. The structure of the product depends on synthesis conditions, crystallizing either as a trimer with a six-membered ring or as a dimer with a four-membered ring. The triclinic structure is stable at low temperatures, but heating can cause a phase transition to a monoclinic polymorph, with crystal structure determined in this study.
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS
(2021)
Article
Materials Science, Ceramics
Kowsik Ghosh, M. Mangir Murshed, Michael Fischer, Thorsten M. Gesing
Summary: Mullite-type RAlGeO5 phases exhibit interesting structural, spectroscopic, and thermal properties, including rare inversion of Al/Ge between coordination sites. They are high bandgap semiconductors with a high decomposition temperature.
JOURNAL OF THE AMERICAN CERAMIC SOCIETY
(2022)
Article
Chemistry, Multidisciplinary
Michael Fischer, Carlos Bornes, Luis Mafra, Joao Rocha
Summary: ITQ-13 is a medium-pore zeolite that can be prepared in all-silica form and as silicogermanate with Si/Ge ratios as low as 3. The energetically most favourable Ge distributions for Si/Ge ratios between 55 and 6 have been investigated using dispersion-corrected density functional theory calculations, showing Ge atoms are incorporated at specific locations in the cages.
CHEMISTRY-A EUROPEAN JOURNAL
(2022)
Article
Chemistry, Inorganic & Nuclear
Hilke Petersen, Niklas Stegmann, Michael Fischer, Bodo Zibrowius, Ivan Radev, Wladimir Philippi, Wolfgang Schmidt, Claudia Weidenthaler
Summary: Transition-metal phosphates have a wide range of applications and can be used as catalysts, battery materials, and fuel cell membranes. This study successfully determined the structures of two novel titanium pyrophosphates using experimental data, and found that these compounds exhibit good conductivity and potential for electrochemical device applications.
INORGANIC CHEMISTRY
(2022)
Article
Multidisciplinary Sciences
Frank Hoffmann
Summary: This chapter provides an overview of how framework-like crystalline compounds can be considered as nets, and how this topological approach helps to categorize and develop new framework structures.
PHYSICAL SCIENCES REVIEWS
(2022)
Article
Nanoscience & Nanotechnology
Artem S. Poryvaev, Eva Gjuzi, Anastasiya A. Yazikova, Daniil M. Polyukhov, Yana N. Albrekht, Aleksandr A. Efremov, Nikita A. Kudriavykh, Vadim V. Yanshole, Frank Hoffmann, Michael Froeba, Matvey Fedin
Summary: This work proposes a new type of mesoporous material that can capture nitrogen monoxide (NO) from air. The material combines a robust silica scaffold and radicals acting as NO traps, making it highly promising for environmental applications.
ACS APPLIED MATERIALS & INTERFACES
(2023)
Article
Chemistry, Physical
Michael Fischer
Summary: This study used electronic structure calculations to investigate the adsorption of carbamazepine (CBZ) in eleven all-silica zeolites. It was found that zeolites with one-dimensional channels formed by twelve-membered rings exhibited the highest affinity towards CBZ. The fit of CBZ into the zeolite pores, maximizing dispersion interactions, was identified as the dominant factor determining the interaction strength. The calculations also contributed to the understanding of the atomic-level interaction between functional organic molecules and all-silica zeolites.
Article
Engineering, Civil
Chima Finnian Ukaomah, Mengdi Sun, Zhejun Pan, Mehdi Ostadhassan, Bo Liu, Qingbang Meng, Mohammed Dahiru Aminu, Michael Fischer
Summary: The study investigates the mechanisms of water adsorption within shales and its impact on CO2 migration in shale reservoirs by analyzing water vapor adsorption isotherms from shale samples and organic matter models. The results suggest that water adsorption is controlled by changes in mesopore volume within organic matter and by the presence of montmorillonite, and it could inhibit CO2 migration in shale reservoirs.
JOURNAL OF HYDROLOGY
(2023)
Article
Chemistry, Multidisciplinary
Bodo Zibrowius, Michael Fischer
Summary: The quadrupole coupling constants and asymmetry parameters of two complex aluminium hydrides were determined using Al-27 NMR spectra recorded for stationary samples with the Solomon echo sequence. The results for KAlH4 and NaAlH4 agreed well with previous MAS NMR spectra data. The accuracy of static spectra determination was found to be comparable to the MAS approach. Comparisons were made with DFT-GIPAW calculations, showing excellent agreement except for one parameter being overestimated in the calculations.
Article
Chemistry, Inorganic & Nuclear
Rosa Micaela Danisi, Michael Fischer
Summary: The accessibility of lithium cations in microporous vanadosilicate VSH-2Cs was investigated, and the main deformation mechanism driven by strong interactions between Li ions and oxygen-framework atoms was revealed.
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY
(2023)
Article
Chemistry, Multidisciplinary
Filip Formalik, Michael Fischer, Bogdan Kuchta
Summary: This study presents a methodology for analyzing the correlation between phonons and deformations, aiming to quantify and predict the impact of phonon-driven deformations on structural phase transitions. It has been tested on various materials, including ZrO2 crystal, molecular crystal dimethylaminoborane, and three MOFs. The analysis allows for the identification of key phonon modes that drive phase transitions and provides a deeper understanding of material behaviors.
CRYSTAL GROWTH & DESIGN
(2023)
Article
Engineering, Environmental
Michael Fischer
Summary: The electronic structure calculations of triclosan adsorption in highly siliceous zeolites provide insights into the impact of pore size, shape, and hydrophobicity on the affinity towards this emerging organic contaminant.
ENVIRONMENTAL SCIENCE-ADVANCES
(2023)
