Article
Nanoscience & Nanotechnology
Jae-Hyung Wee, Seoyoon Shin, Doo-Won Kim, Changho Lee, Yoong Ahm Kim, Moo Whan Shin, Ki Ro Yoon, Sang Young Yeo
Summary: Activated carbons (ACs) are widely used as support materials for electrocatalytic applications due to their unique properties. However, the corrosive behavior of ACs leads to a decrease in the active surface area of supported catalysts, compromising their performance. Therefore, it is crucial to develop corrosion-resistant catalyst supports for sustainable electrocatalysis.
ACS APPLIED MATERIALS & INTERFACES
(2023)
Article
Chemistry, Multidisciplinary
Subhrajyoti Bhandary, Rahul Shukla, Kristof Van Hecke
Summary: We report the mechanochemical synthesis of five single-crystalline phenylboroxine and 1,4-diazabicyclo[2.2.2]octane (DABCO) ligand-based adducts, directed by boron-nitrogen dative bonds. The formation of the resulting bicomponent adducts can be controlled by tuning the electronic features of the phenylboroxines. The electrostatic and quantum topological aspects of the B <- N bonds reveal the origin for the different binding modes of the boroxine-DABCO adducts yielding molecular to polymeric structures.
Article
Chemistry, Multidisciplinary
Salini Senthil, Sabyasachi Chakraborty, Raghunathan Ramakrishnan
Summary: The study introduces an iterative high-throughput workflow for connectivity-preserving geometry optimization in automated chemical compound space explorations. Utilizing DFT and post-DFT methods, majority of problematic molecules were successfully troubleshooted, unstable molecules were identified, and candidates with ultralong bonds were determined.
Article
Chemistry, Multidisciplinary
Yan Wang, Yuanxing Fang, Yankun Wang, Haisu Wu, Masakazu Anpo, Jimmy C. Yu, Xinchen Wang
Summary: This study describes the synthesis of nitrogen-doped carbon (NDC) photocatalyst directly from ammonia and methane gases. The photocatalyst can selectively synthesize imines by photo-oxidation of amines, producing H2O2 simultaneously in the photoreduction reaction. These findings shed light on the chemical evolution of the Earth.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Article
Engineering, Environmental
Min Zheng, Zhong-Ning Xu, Ming-Lai Fu
Summary: Coal to ethylene glycol (CTEG) technology has gained increasing attention in the past decades. The production of nitric acid (NA) as a by-product during the oxidative esterification reaction can cause equipment corrosion and increase nitrogen replenishment and wastewater treatment costs. This study demonstrates the use of non-metallic B doped activated carbon (B-AC) as a catalyst to reduce NA in the CTEG process. The structure and physicochemical properties of B-AC were examined, and its catalytic performance and stability were evaluated. Results show that B-AC exhibits higher activity compared to pure activated carbon (AC) and has potential as a catalyst for reducing NA wastewater.
JOURNAL OF ENVIRONMENTAL CHEMICAL ENGINEERING
(2022)
Article
Engineering, Environmental
Yujian Zhang, Lizhi He, Guoqiao Wang, Xinxin Zhang, Ya Liu, Yao Chen
Summary: The research shows that NaOH can effectively regenerate AC-La while maintaining its high fluoride removal efficiency. After multiple NaOH regeneration processes, the regeneration rate of AC-La remains stable at over 73.8%. NaOH has little impact on the pore structure and lanthanum loading of AC-La, while enhancing ion exchange during the F- desorption process.
JOURNAL OF ENVIRONMENTAL CHEMICAL ENGINEERING
(2021)
Article
Energy & Fuels
Mohammad Yeganeh Ghotbi, Arash Javanmard, Hassan Soleimani
Summary: Layered nanoreactors were used to produce phosphorous-doped and boron-doped porous carbon nanostructures with high specific capacitance values, resulting in the enhancement of capacitance due to the presence and uniform dispersion of dopant agents in carbon structures.
JOURNAL OF ENERGY STORAGE
(2021)
Article
Biochemistry & Molecular Biology
Freija De Vleeschouwer, Frank De Proft, Ozge Ergun, Wouter Herrebout, Paul Geerlings
Summary: This study examines the propensity of linear triatomic molecules to form tetrel or pnictogen bonds with Lewis bases, compared to chalcogen bonds, through analysis of IR spectra in cryogenic solutions. It identifies the stoichiometry and stability sequence of the complexes, and highlights the importance of electrostatic effects in complex formation.
Article
Chemistry, Physical
Ryo Hosoda, Naoki Kamoshida, Nagahiro Hoshi, Yasuaki Einaga, Masashi Nakamura
Summary: The oxidation of dopamine on a boron-doped diamond electrode was investigated using in situ attenuated total reflection infrared spectroscopy and infrared reflection absorption spectroscopy. The study revealed that dopamine oxidation led to polymerization and the continuous deposition of polymerized dopamine on the electrode, resulting in irreversible behavior of the voltammogram.
Article
Chemistry, Physical
Shan Xue, Jiangyao Tan, Xiaoyu Ma, Yinqi Xu, Rui Wan, Haisheng Tao
Summary: A boron-doped porous activated carbon was successfully prepared using Zoysia sinica as the carbon source. It exhibited excellent adsorption performance for Rhodamine B removal. This work provides a method for the development of high-performance heteroatom boron-doped activated carbon from cheap biomass.
Article
Chemistry, Physical
Shan Xue, Jiangyao Tan, Xiaoyu Ma, Yinqi Xu, Rui Wan, Haisheng Tao
Summary: Boron-doped porous activated carbon showed significant efficiency in RhB removal, with high adsorption capacity and excellent pH adaptability. This work demonstrated the potential of developing high-performance boron-doped activated carbon for dye removal from cheap biomass.
Article
Chemistry, Multidisciplinary
Carina Muetzel, Jeffrey M. Farrell, Kazutaka Shoyama, Frank Wuerthner
Summary: We report a new synthesis of a pristine boron-doped nanographene, which was designed to have a low LUMO energy level and a narrow band gap based on its precise geometry and B-doping arrangement. Our synthesis method, involving consecutive C-H borylations of an alkene, exhibits strong absorption in the visible region and emission in the near-infrared region. Furthermore, the synthesized compound possesses a very low LUMO level and offers a new approach to the synthesis of pristine B-doped polycyclic aromatic hydrocarbons.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2022)
Article
Chemistry, Multidisciplinary
Ruiqin Liu, Lei Qin, Zhaoyin Zhang, Lili Zhao, Filip Sagan, Mariusz Mitoraj, Gernot Frenking
Summary: This study investigates the properties of the anions AeF(-) (Ae = Be-Ba) and isoelectronic group-13 molecules EF (E = B-Tl) through quantum chemical calculations. The results show that AeF(-) exhibits strong bonds and the bond dissociation energies increase with increasing atomic number, whereas the BDE of EF decreases. The dipole moments of AeF(-) are very large, with the negative end always at the Ae atom. The bonding analysis suggests significant covalent bonding and the presence of polarized bonds.
Article
Chemistry, Multidisciplinary
Xingxing Jiang, Kang Liu, Qiang Li, Min Liu, Minghui Yang, Xiang Chen
Summary: The study focused on the peroxidase-like activity of B-doped core-shell Fe@BC nanozymes, finding that the BCO2 site has a lower activation energy barrier, with a positive correlation between density and activity. The enzyme-like and positively charged properties of the core-shell Fe@BC help improve the production and utilization of OH for efficiently killing bacteria.
CHEMICAL COMMUNICATIONS
(2021)
Article
Chemistry, Physical
Arijit Das, Elangannan Arunan
Summary: By studying correlation plots of binding energy and electron density at the bond critical point, the nature of intermolecular non-covalent bonds was investigated. Non-covalent bonds were classified as either non-covalent bond closed-shell (NCB-C) or non-covalent bond shared-shell (NCB-S) based on the slopes of the binding energy versus electron density plot. The classification of non-covalent bonds was found to establish a link between intermolecular non-covalent and intramolecular chemical bonds.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Medicinal
Alexander St John, Michael W. Roth, Lucyna Firlej, Bogdan Kuchta, Fabrice Charra, Carlos Wexler
JOURNAL OF CHEMICAL INFORMATION AND MODELING
(2020)
Review
Physics, Applied
N. V. Krainyukova, B. Kuchta, L. Firlej, P. Pfeifer
LOW TEMPERATURE PHYSICS
(2020)
Correction
Multidisciplinary Sciences
Nicolas Chanut, Aziz Ghoufi, Marie-Vanessa Coulet, Sandrine Bourrelly, Bogdan Kuchta, Guillaume Maurin, Philip L. Llewellyn
NATURE COMMUNICATIONS
(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, Physical
Kornel Rortocki, Filip Formalik, Volodymyr Bon, Anna Krawczuk, Piotr Goszczycki, Bogdan Kuchta, Stefan Kaskel, Dariusz Matoga
Summary: In this study, control over the adsorption properties of a flexible platform was achieved by incorporating halogen substituents, providing valuable guidance for the further development of flexible and adaptable materials.
CHEMISTRY OF MATERIALS
(2022)
Article
Chemistry, Multidisciplinary
Todd N. Lombardi, Joseph C. Schaeperkoetter, Alberto Albesa, Carlos Wexler
Summary: Graphene oxide frameworks (GOFs) are interesting materials with well-defined slit-shaped pores that swell monotonically upon adsorption of methane and xenon under supercritical conditions. Molecular dynamics simulations based on density functional theory calculations show that a model of GOFs formed by covalently bonded benzene-1,4-diboronic acid can reproduce the adsorption behavior of methane and xenon accurately.
Article
Thermodynamics
Hussein Hassan, Soheil Zebardast, Jimmy Romanos
Summary: Gas hydrate technology is an alternative method for natural gas storage, and carbon dioxide hydrate has recently gained attention. This study investigates the synergic effect of a mixture of cyclohexane and 1,3 dioxolane additives on the formation conditions of CO2 hydrate systems. The results show that the mixture significantly improves the stability of hydrate formation compared to individual additives.
JOURNAL OF CHEMICAL AND ENGINEERING DATA
(2022)
Article
Chemistry, Physical
Bartosz Mazur, Filip Formalik, Kornel Roztocki, Volodymyr Bon, Stefan Kaskel, Alexander V. Neimark, Lucyna Firlej, Bogdan Kuchta
Summary: The adsorption behavior of confined fluids in nanopores undergoes structural reconstruction and transition between low-density and high-density nanophases within a narrow pressure range, which is influenced by temperature and competition between different interactions.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2022)
Article
Materials Science, Multidisciplinary
Roy Roukos, Jimmy Romanos, Sara Abou Dargham, Denis Chaumont
Summary: The room temperature crystal structure and phase evolution of Ca-substituted Na1/2Bi1/2TiO3(NBCT) at A-site were studied using X-ray diffraction (XRD) and Raman spectroscopy. The sintered samples exhibited peak splitting for all Bragg peaks, indicating a departure from the expected rhombohedral phase. The Rietveld refinement analysis revealed the coexistence of rhombohedral and tetragonal phases at room temperature.
MATERIALS SCIENCE AND ENGINEERING B-ADVANCED FUNCTIONAL SOLID-STATE MATERIALS
(2023)
Article
Chemistry, Physical
Jiasen Guo, Alberto Albesa, Carlos Wexler
Summary: The use of accelerated sampling methods such as metadynamics has been proven to be advantageous in calculations involving rare events, such as determining the difference in free energies between chemically distinct states. In this study, the deprotonation of acetic acid was investigated using the reactive force field ReaxFF, and the results showed a significant dependence of the calculated acid dissociation constant (K a) on the simulation box size. Incorporating a second collective variable representing the distance between the H3O+ cation and the acetate anion improved sampling efficiency and removed the dependence on box size.
JOURNAL OF PHYSICAL CHEMISTRY B
(2023)
Article
Chemistry, Multidisciplinary
Lucyna Firlej, Bogdan Kuchta, Katarzyna Walczak, Catherine Journet
Summary: Nanoporous carbons are considered as promising candidates for hydrogen storage by physisorption, but their storage limitations and ways to improve performance are discussed. The focus is on surface area and adsorption energy as key parameters, with suggestions for modifications to the carbon nanostructure. The positive effects of carbon substitutions by B and Be atoms are described, with preliminary results showing potential for improved hydrogen adsorption energy.
Article
Materials Science, Multidisciplinary
Jiangyong Yu, Ethan Lauricella, Mohamed Elsayed, Kenneth Shepherd, Nathan S. Nichols, Todd Lombardi, Sang Wook Kim, Carlos Wexler, Juan M. Vanegas, Taras Lakoba, Valeri N. Kotov, Adrian Del Maestro
Summary: An effective Bose-Hubbard model is constructed for a system of bosons, such as helium adsorbed on graphene, taking into account strong correlations and the precise lattice structure for tuning quantum phase transitions in the solid-state system.
Article
Chemistry, Physical
Roy Roukos, Sara Abou Dargham, Jimmy Romanos, Denis Chaumont
JOURNAL OF ALLOYS AND COMPOUNDS
(2020)
Article
Chemistry, Physical
Bartosz Mazur, Filip Formalik, Kornel Roztocki, Volodymyr Bon, Stefan Kaskel, Alexander V. Neimark, Lucyna Firlej, Bogdan Kuchta
Summary: The behavior of fluids confined in nanopores differs from their bulk counterparts, showing reversible stepwise adsorption isotherms at low temperatures and continuous S-shaped forms at higher temperatures due to the competition between fluid-framework and fluid-fluid interactions. The temperature of 110 K marks a critical point where the adsorbed phase transitions from bimodal distribution of nanophases to gradual densification.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2022)
Article
Chemistry, Physical
Jie Sheng, Jingshan He, Dun Ma, Yuanbo Wang, Wu Shao, Tian Ding, Ronghao Cen, Jingwen He, Zhihao Deng, Wenjun Wu
Summary: This study presents an innovative approach to improve the photovoltaic conversion characteristics and stability of perovskite solar cells through carbon electrode interface modification. By in-situ polymerization and carbonization on the surface of nano-graphite, a dendritic structure carbon electrode is formed, reducing the work function and aligning the energy levels with perovskite. This leads to improved charge and hole collection efficiency, resulting in increased photovoltaic conversion efficiency. Furthermore, the modified carbon electrode-based perovskite solar cells exhibit exceptional stability, maintaining high efficiency even without encapsulation.
Article
Chemistry, Physical
Guodong Shi, Jian Song, Xiaoxiao Tian, Tongtong Liu, Zhanjun Wu
Summary: This study demonstrates the improvement of mechanical properties and reduction of coefficient of thermal expansion (CTE) in graphene oxide (GO)/epoxy (EP) nanocomposites by enhancing the interface between GO and EP through functionalization and incorporating rigid-flexible interphases. The results reveal that the SiO2-PEA-GO hybrid exhibits better strengthening and toughening effects, as well as lower CTE, compared to the PEA-GO hybrid due to the presence of rigid-flexible interfaces with higher bonding strength and better energy dissipation mechanisms. Additionally, the nanocomposites with longer polyetheramine (PEA) molecules in the rigid-flexible interphases demonstrate higher strength and toughness, while maintaining a lower CTE. This work provides a promising strategy for constructing adjustable flexible-rigid interfacial structures and offers potential in developing GO/EP nanocomposites with high mechanical properties and low CTE.
Article
Chemistry, Physical
Rafal Janus, Sebastian Jarczewski, Jacek Jagiello, Piotr Natkanski, Mariusz Wadrzyk, Marek Lewandowski, Marek Michalik, Piotr Kustrowski
Summary: In this study, a facile procedure for the synthesis of CMK-1 and CMK-2 carbon replicas was developed. The method utilizes basic laboratory equipment and a renewable carbon source, and operates under mild conditions. The resulting carbon mesostructures exhibit exquisite replication fidelity and structural homogeneity, making them suitable for applications in various fields.
Article
Chemistry, Physical
Anqi Wang, Connor J. MacRobbie, Alex Baranovsky, Jean-Pierre Hickey, John Z. Wen
Summary: In this study, a novel polymer-free nanothermite aerogel with a wide range of nanoparticle loading was fabricated via a new additive manufacturing process. The SEM images showed a unique porous structure formed by extra thin rGO sheets, wrapping individual nanothermite clusters. The DSC-TGA results and high-speed combustion videos confirmed the enhanced energetic performance of the printed specimen.
Article
Chemistry, Physical
Wanze Wu, Misheng Zhao, Shiwei Miao, Xiaoyan Li, Yongzhong Wu, Xiao Gong, Hangxiang Wang
Summary: Superhydrophobic solar-driven interfacial evaporator is an energy-efficient technology for seawater desalination, which is easily fabricated using robust photothermal superhydrophobic coating and substrate. The created bifunctional coating on the melamine sponge substrate shows stable and highly efficient photothermal and superhydrophobic performance for seawater desalination. This superhydrophobic solar-driven interfacial evaporator is expected to have wide applications in seawater desalination.
Article
Chemistry, Physical
Zichen Xiang, Zhi Song, Tiansheng Wang, Menghang Feng, Yijing Zhao, Qitu Zhang, Yi Hou, Lixi Wang
Summary: This study presents a co-electrospinning synthesis strategy to fabricate lightweight and porous Co@C composite nanofibres with wideband microwave attenuation capacity. The addition of MOF-derived Co additives enhances the low-frequency absorption performance.
Article
Chemistry, Physical
J. Snow, C. Olson, E. Torres, K. Shirley, E. Cazalas
Summary: This study investigates the use of a perovskite-based graphene field effect transistor (P-GFET) device for X-ray detection. The sensitivity and responsivity of the device were found to be influenced by factors such as X-ray tube voltage, current, and source-drain voltage. Simulation experiments were conducted to determine the dose rate and energy incident on the device during irradiation.
Article
Chemistry, Physical
Zuzana Jankovska, Lenka Matejova, Jonas Tokarsky, Pavlina Peikertova, Milan Dopita, Karolina Gorzolkova, Dominika Habermannova, Michal Vastyl, Jakub Belik
Summary: This study provides new insights into microwave-assisted pyrolysis of scrap tyres, demonstrating that it can produce microporous carbon black with potential application in xylene adsorption. Compared to conventional pyrolysis, microwave pyrolysis requires less time and energy while maintaining similar adsorption capacity.
Article
Chemistry, Physical
Max Bommert, Bruno Schuler, Carlo A. Pignedoli, Roland Widmer, Oliver Groning
Summary: A detailed understanding of the interaction between molecules and two-dimensional materials is crucial for incorporating functional molecular films into next-generation 2D material-organic hybrid devices. This study compares the energy level alignment of different-sized fullerenes on a Moire superstructure and finds that C-84 fullerenes can be either neutral or negatively charged depending on slight variations of the electrostatic potential. This discovery suggests a new path to achieve ambipolar charge transfer without overcoming the electronic gap of fullerenes.
Article
Chemistry, Physical
Yuanjing Cheng, Xianxian Sun, Ye Yuan, Shuang Yang, Yuanhao Ning, Dan Wang, Weilong Yin, Yibin Li
Summary: The dual-structure aerogel (GS) consisting of flexible silica fibers and graphene honeycomb structures exhibits excellent resilience, flexibility, and reliability. It also shows remarkable wave absorbing performance, making it an ideal candidate for microwave absorption applications such as flexible electronics and aerospace.
Article
Chemistry, Physical
Shuyu Fan, Yinong Chen, Shu Xiao, Kejun Shi, Xinyu Meng, Songsheng Lin, Fenghua Su, Yifan Su, Paul K. Chu
Summary: Graphene coatings are promising solid lubrication materials due to their mechanical properties. This study presents a new method for in situ deposition of high-quality graphene coatings on hard substrates using NiCo solid solution and competitive reaction strategies. The graphene coating deposited on substrates with deep NiCo solid solution demonstrates superior low-friction and durability.
Article
Chemistry, Physical
Mengdi Wang, Sanyin Qu, Yanling Chen, Qin Yao, Lidong Chen
Summary: The improved thermoelectric properties of conducting polymers are achieved by selectively capturing single-walled carbon nanotubes (SWNTs) in a conducting polymer film, leading to increased carrier mobility and reduced thermal conductivity. The resulting composite film exhibits significantly higher electrical conductivity and lower thermal conductivity compared to films with a mixture of SWNTs. This work provides a convenient and efficient method to enhance the thermoelectric properties of conducting polymers.
Review
Chemistry, Physical
Heng Wei, Weihua Li, Kareem Bachagha
Summary: This article reviews the research progress of carbon nanotube-based microwave absorbing materials (MAMs) in recent years, covering the fundamental theory, design strategies, synthesis methods, and future development directions.
Article
Chemistry, Physical
Chenguang Shi, Junlong Huang, Zongheng Cen, Tan Yi, Shaohong Liu, Ruowen Fu
Summary: This study developed a high-performance Li metal host material, which achieved dendrite-free Li deposition with a low nucleation overpotential and high Coulombic efficiencies through the combination of Ti3C2-g-PV4P sheets and Ag nanoparticles. The full cells assembled with the Li@host anode and LiFePO4 cathode exhibited high discharge capacity and excellent cycling stability, demonstrating a perspective design for future energy storage devices.
Article
Chemistry, Physical
Tomotaro Mae, Kentaro Kaneko, Hiroki Sakurai, Suguru Noda
Summary: A new partial prelithiation method for SiO/C-CNT electrodes was developed, which showed reduced irreversible capacity and achieved high energy densities with good reversibility. The method allows for precise control of the degree of prelithiation and is applicable to various chemistries.
