Article
Astronomy & Astrophysics
Xiaoyi Hu, Deping Zhang, Yuanyuan Yang, Yang Chen, Liping Qin, Junfeng Zhen
Summary: The study investigated the chemical reactivity of fullerene cations with amino acid molecules, finding high efficiency in forming fullerene/amino acid cluster cations in the gas phase. The formation rate constants increased gradually with declining C-atom number of fullerene cations, reaching a plateau for smaller fullerene cations. Magic numbers of C-atom counts with enhanced chemical reactivity were identified, indicating the importance of ion-molecule reactions in the formation of complex fullerene-amino acid derivatives in the ISM.
ASTROPHYSICAL JOURNAL
(2021)
Article
Geochemistry & Geophysics
Joshua M. R. Muir, Feiwu Zhang, Andrew M. Walker
Summary: This study utilized Density Functional Theory and a Kinetic Monte Carlo method to investigate the diffusivity of Mg vacancies and interstitials in forsterite, predicting anisotropic diffusion and the impact of impurities on Mg diffusion rate.
PHYSICS OF THE EARTH AND PLANETARY INTERIORS
(2021)
Article
Chemistry, Physical
Maria P. Kosaya, Tatiana S. Yankova, Alexey Rybalchenko, Nadezhda B. Tamm, Ilya N. Ioffe, Natalia S. Lukonina, Nikita M. Belov, Alexey A. Goryunkov
Summary: A comprehensive study was conducted on a novel isomer of C-70(CF3)(12), p(9)mp-C-70(CF3)(12), with different electrochemical behavior than most other trifluoromethylated fullerenes. The addition pattern of p(9)mp-C-70(CF3)(12) was established through F-19-F-19 COSY NMR spectroscopy and DFT calculations. The new isomer undergoes dimerization upon single-electron reduction, with experimentally determined dimerization energies in line with DFT data.
JOURNAL OF PHYSICAL CHEMISTRY A
(2021)
Article
Spectroscopy
Anshika Pandey, Satyam Srivastav, Akant Vats, Amit Pathak, K. A. P. Singh
Summary: The presence of i-C3H7CN (i-PrCN) and n-C3H7CN (n-PrCN) was recently detected by ALMA in the 3-mm atmospheric window between 84 to 111 GHz, marking the first interstellar detection of a linear straight chain molecule. In this study, the rotational spectra of the C5H12 isomeric group in the same frequency range were reported, and quantum chemical calculations were performed to obtain spectroscopic parameters. The pure rotational spectrum of the species was simulated using the PGOPHER program, suggesting that this molecule is a promising candidate for future astronomical detections.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2023)
Article
Physics, Multidisciplinary
Tarun Roy, Sayon Satpati, Venkatesan S. Thimmakondu, Subhas Ghosal
Summary: Recent studies suggest that PAHs in the ISM could be formed through resonance-stabilized arylcarbene intermediates, but experimental identification of these reactive intermediates is challenging. Therefore, computational studies covering the stability of different structures can aid in identifying new molecules successfully.
FRONTIERS IN PHYSICS
(2022)
Article
Astronomy & Astrophysics
M. S. Murga, V. V. Akimkin, D. S. Wiebe
Summary: Polycyclic aromatic hydrocarbons (PAHs) and fullerenes are important in the interstellar medium and a model has been developed to study their abundance and formation mechanisms. The model considers photo-dissociation and hydrogenation reactions of PAHs, as well as the conversion of dehydrogenated PAHs to fullerenes. The results show that fullerenes can be formed from PAHs even in modest hydrogen density conditions. The model is consistent with observations in the closest surroundings of ionizing stars and additional formation channels are needed to explain the abundance of fullerenes far from UV sources.
MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY
(2022)
Article
Chemistry, Physical
Namrata A. Tukadiya, Sourav Kanti Jana, Brahmananda Chakraborty, Prafulla K. Jha
Summary: In this study, new 0D materials such as C24, Al12N12, and Al12P12 fullerenes were investigated for glucose sensing. The results showed that Al12P12 and Al12N12 exhibited strong chemisorption and charge transfer from fullerenes to glucose, while C24 showed optimal adsorption with charge transfer from glucose to fullerene. These materials have great potential for glucose adsorption and detection.
SURFACES AND INTERFACES
(2023)
Article
Chemistry, Multidisciplinary
Julie M. Korsmeyer, Alessandra Ricca, Gustavo A. Cruz-Diaz, Joseph E. Roser, Andrew L. Mattioda
Summary: In this laboratory study, the PAH anthracoronene (AntCor) was analyzed in simulated interstellar ices to determine its contribution to broad infrared absorption bands. The FTIR and near-IR spectra were collected for unirradiated and UV-irradiated AntCor embedded in water ice, showing variability in band strengths and photoproduct production rates. The findings suggest that the contribution of AntCor photoproducts to astronomical spectra can be estimated by comparing observed intensities in specific wavelength ranges.
ACS EARTH AND SPACE CHEMISTRY
(2021)
Article
Astronomy & Astrophysics
Xiaoyi Hu, Deping Zhang, Congcong Zhang, Yuanyuan Yang, Yang Chen, Junfeng Zhen, Liping Qin
Summary: This study focuses on the growth process of fullerene/9-aminoanthracene clusters, investigating the competition between the van der Waals bonding growth, covalent bonding growth model, and charge transfer model in the formation of large clusters. Experimental results show efficient formation of cluster cations under specific conditions, with nitrogen playing a crucial role in cluster formation.
MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY
(2021)
Article
Biochemistry & Molecular Biology
Jamelah S. Al-Otaibi, Y. Sheena Mary, Y. Shyma Mary, Savas Kaya, Goncagul Serdaroglu
Summary: The adsorption of 2,4,6-tribromoaniline, 2,4,6-trifluoroaniline, and 2,4,6-trichloroaniline onto the surface of coronene/fullerene/fullerene-like nanocages led to significant changes in chemical descriptors and nonlinear optical properties. Energy gap values decreased for all nanoclusters, increasing the conductivity of complexes except for fullerene. UV-visible wavenumbers of all complexes shifted to shorter wavelengths, with fullerene showing particularly high values. This study suggests the potential for designing nanocage sensors for detecting these compounds using surface-enhanced Raman scattering (SERS).
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2022)
Article
Chemistry, Physical
Dario Campisi, Thanja Lamberts, Nelson Y. Dzade, Rocco Martinazzo, Inge Loes ten Kate, Alexander G. G. M. Tielens
Summary: Density functional theory (DFT) has provided insights into the adsorption behavior of aromatic molecules on solid surfaces, with the PBE-D4 method offering a less costly approach using LCAO to study interactions on forsterite surfaces. PBE-D4 shows good agreement with CCSD(T) and PW methods, highlighting its effectiveness in unraveling binding structures and energetic trends of aromatic molecules on mineral surfaces.
JOURNAL OF PHYSICAL CHEMISTRY A
(2021)
Article
Chemistry, Physical
Tao Li, Karl N. McCabe, Laurent Maron, Xuebing Leng, Yaofeng Chen
Summary: The study presents the synthesis and structural characterization of two calcium alkyl complexes supported by beta-diketiminato-based tetradentate ligands, as well as their catalytic properties in promoting redistribution reactions and cross-coupling between electron-withdrawing and electron-donating substrates. These findings offer insights into the mechanistic aspects of the reactions and highlight the potential of calcium complexes as versatile catalysts in organic synthesis, providing a new strategy for the development of organosilicon compounds.
Article
Spectroscopy
Jamelah S. Al-Otaibi, Y. Sheena Mary, Y. Shyma Mary, Zakir Ullah, Rohitash Yadav, Nitin Gupta, David G. Churchill
Summary: In this study, the adsorption and interaction behavior of DAIC with nano complexes were theoretically investigated. It was found that DAIC influenced the chemical properties of nanoclusters, exhibiting bioactivity. Additionally, DAIC adsorption on nanocages led to changes in electronic properties, enhancing the chemical properties and causing variations in Raman spectra, indicating that nanocages could be a good choice for DAIC detection.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2022)
Article
Multidisciplinary Sciences
Huimin Yang, Shibo Xi, Na Guo, Mu Wang, Lingmei Liu, Pin Lyu, Xiaolong Yu, Jing Li, Haomin Xu, Xiao Hai, Zejun Li, Xinzhe Li, Tao Sun, Xiaoxu Zhao, Yu Han, Wei Yu, Jie Wu, Chun Zhang, Honghan Fei, Ming Joo Koh, Jiong Lu
Summary: A ligand exchange strategy is used to exfoliate bulk cuprate crystals into atomically thin 2D cuprate layers, which have periodic unsaturated copper single sites that promote efficient oxidative Chan-Lam coupling. The catalytic active sites in the 2D cuprate layers are found to be coordinatively unsaturated CuO4(II) single sites and Cu(I) species, which are stable and recyclable in reactions and show good performance in complex molecule derivatization.
NATIONAL SCIENCE REVIEW
(2023)
Article
Astronomy & Astrophysics
Xiaoyi Hu, Zhenru Dong, Jia Liu, Junfeng Zhen, Liping Qin
Summary: By investigating the chemical reactivity of fullerene (C-60) cations and smaller fullerene (C-54/56/58) cations with hydrogen and C14H10 in the gas phase, this study reveals the efficient formation of hydrogenated fullerene-C14H10 cluster cations through ion-molecule collision reaction. H-atoms exhibit a higher tendency to accumulate on the surface of fullerenes than C14H10, and the bonding ability plays a crucial role in the formation processes. The competition between occupation and expulsion reaction channels on fullerene surfaces is confirmed.
MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY
(2023)
Article
Engineering, Environmental
Bidhan Pandit, Sachin R. Rondiya, Russell W. Cross, Nelson Y. Dzade, Babasaheb R. Sankapal
Summary: In this study, vanadium telluride nanoparticles were successfully anchored onto the exterior layer of multi-walled carbon nanotubes at room temperature, forming a high-performance VxTey/MWCNTs surface structure. The designed supercapacitor device showed excellent energy density and power density, good cycling stability, and practical potential in LED applications. The synergistic interactions between VxTey and MWCNTs were confirmed by density functional theory, providing insight into the enhanced supercapacitance mechanism.
CHEMICAL ENGINEERING JOURNAL
(2022)
Article
Chemistry, Physical
Sachin R. Rondiya, Yogesh A. Jadhav, Aleksandar Zivkovic, Sagar B. Jathar, Ganesh K. Rahane, Russell W. Cross, Avinash Rokade, Rupesh S. Devan, Sadhu Kolekar, Robert L. Z. Hoye, Hirendra N. Ghosh, Nora H. de Leeuw, Sandesh R. Jadkar, Nelson Y. Dzade
Summary: By substituting Cd into Zn lattice sites, a structural transformation from the kesterite phase to the stannite phase in CZTS nanocrystals was induced, resulting in a reduced bandgap of 1.1 eV and an improved power conversion efficiency of 1.1% for the Cd-substituted solar cell. These results emphasize the significance of substitutional doping strategies in enhancing device characteristics of CZTS-based materials.
JOURNAL OF ALLOYS AND COMPOUNDS
(2022)
Article
Chemistry, Physical
Deepak Parmar, Cecil H. Botchway, Nelson Y. Dzade, Kavitha Kumari, Sanjeev Maken, Manju Rani, Naveen Kumar
Summary: This study measures the density and speed of sound of various liquids and their binary mixtures, evaluates the excess thermophysical properties, and analyzes the relationship between these properties and interactions. The effects of chain length, branching, and temperature on intermolecular interactions are investigated. Additionally, Fourier transform infrared spectroscopy and density functional theory are used to interpret excess molar properties and intermolecular interactions.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Materials Science, Multidisciplinary
Thi Luu Luyen Doan, Dinh Chuong Nguyen, Patrick M. Bacirhonde, Ahmed S. Yasin, Abdelrahman I. Rezk, Nelson Y. Dzade, Cheol Sang Kim, Chan Hee Park
Summary: This study employs a simple synthetic approach to disperse Rh atoms (Rh SAs) over the surface of interconnected Mo2C nanosheets embedded in a three-dimensional NixMoOy nanorod arrays (NixMoOy NRs) framework. The introduction of both isolated Rh SAs and NixMoOy NRs adjusts the electrocatalytic function of the host Mo2C towards efficient hydrogen evolution at pH-universal conditions. The proposed catalyst outperforms most recently reported transition metal-based catalysts, showing ultralow overpotentials and small Tafel slopes in acidic, neutral, and alkaline conditions, as well as remarkable long-term stability over all pH values.
ENERGY & ENVIRONMENTAL MATERIALS
(2023)
Article
Astronomy & Astrophysics
Mirko Leccese, R. Jaganathan, L. Slumstrup, J. D. Thrower, L. Hornekaer, R. Martinazzo
Summary: The interaction between a curved polycyclic aromatic hydrocarbon (PAH), corannulene (C20H10), and H-atoms leading to the formation of highly superhydrogenated species was investigated. The addition sequence of H-atoms to a monolayer of corannulene on a graphite surface was determined to understand the effect of curvature on PAH-H atom interaction. The presence and stability of specific hydrogenation levels of superhydrogenated corannulene were demonstrated through thermal desorption mass spectrometry measurements and density functional theory calculations, providing insights into the superhydrogenation of curved PAH molecules under interstellar conditions.
MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY
(2023)
Article
Chemistry, Inorganic & Nuclear
Rohini Udavant, Sachin Thawarkar, Sachin Rondiya, Ankita Shelke, Rahul Aher, Thalasseril G. Ajithkumar, Russell W. Cross, Nelson Y. Dzade, Sandesh Jadkar
Summary: Efficient and stable lead-free halide double perovskites (DPs) with Fe3+ doping were synthesized using a solvent-free, one-step, green chemistry approach. The lattice contraction and reduction of band gap were confirmed by XRD, XPS, FE-SEM, Raman spectroscopy, and ss-NMR. The Cs2NaBi1-xFexCl6 phosphors exhibited enhanced photoluminescence with a large Stokes shift and increased average decay lifetimes, which is attributed to the transition from dark self-trapping of excitons to bright excitons.
INORGANIC CHEMISTRY
(2023)
Article
Chemistry, Physical
H. J. Yashwanth, Sachin R. Rondiya, Henry I. Eya, Nelson Z. Dzade, Deodatta M. Phase, Sanjay D. Dhole, K. Hareesh
Summary: We developed a facile synthesis method to prepare nitrogen and phosphorus co-doped carbon quantum dots (NPCQDs) anchored on ZnO nanorods, forming NPCQDs/ZnO (NPCZ) nanohybrid photocatalysts for efficient light-driven hydrogen production. The NPCZ catalyst showed an enhanced hydrogen production rate of 417 μmol/h·g under visible light compared to other photocatalysts. The synergistic interactions between the NPCQDs and ZnO nanorods resulted in the formation of additional energy levels, reduced recombination rate, increased decay lifetime of electron-hole pairs, and improved hydrogen generation performance in the visible region. The experimental results were further supported by Density Functional Theory (DFT), which confirmed the decrease in bandgap and work function as well as the improvement in density of states (DOS) of the NPCZ photocatalyst. (c) 2022 Elsevier B.V. All rights reserved.
JOURNAL OF ALLOYS AND COMPOUNDS
(2023)
Article
Chemistry, Physical
Bidhan Pandit, Sachin R. Rondiya, Shoyebmohamad F. Shaikh, Mohd Ubaidullah, Ricardo Amaral, Nelson Y. Dzade, Emad S. Goda, Abu ul Hassan Sarwar Rana, Harjot Singh Gill, Tokeer Ahmad
Summary: Potassium-ion batteries (KIBs) are promising energy storage devices with low cost and excellent K+ diffusion properties. Manganese dioxide (alpha-MnO2) nanorods cathode exhibits fast reversible K+ storage with high capacity and stability. The K+ intercalation/deintercalation in alpha-MnO2 is confirmed through experimental techniques and DFT simulations, and the nanorod structure facilitates electron conduction and strong electrode-electrolyte interface for consistent and superior performance.
JOURNAL OF COLLOID AND INTERFACE SCIENCE
(2023)
Article
Chemistry, Analytical
Narasimharao Kitchamsetti, Manopriya Samtham, Diwakar Singh, Ekta Choudhary, Sachin R. Rondiya, Yuan -Ron Ma, Russell W. Cross, Nelson Y. Dzade, Rupesh S. Devan
Summary: Novel hybrid core-shell electrodes consisting of 2D and 1D nanomaterials are developed to address the relatively lower specific energy of supercapacitors. These electrodes, composed of hierarchical 2D MnO2 nanoflakes and 1D NTO mesoporous rods, provide a large surface area and enhanced OH- ions diffusion. The hybrid porous core-shell hetero-architecture of MnO2@NTO delivers high specific capacitance, specific power, and specific energy, with good retention in capacitance after cycling.
JOURNAL OF ELECTROANALYTICAL CHEMISTRY
(2023)
Article
Materials Science, Multidisciplinary
Mustapha Shehu, Tolani T. Oladipo, Farouk U. Baffa, Tahir Abdullahi, Chibuike K. Ugwu, Amina M. Tanimu, Jide Adegboyega, Gideon K. Korir, Isyaku A. Odoguje, Nelson Y. Dzade
Summary: In this study, the adsorption and dissociation mechanism of sulfur dioxide (SO2) and sulfur trioxide (SO3) on layered iron sulfide (FeS) nanocatalyst surfaces were investigated using density functional theory methodology. It was found that both SO2 and SO3 exhibited strong reactivity towards the (011) and (111) surfaces, with different stable geometries predicted for each surface. Charge donation from the FeS surface to the SOx species was observed, resulting in elongation of S-O bond lengths.
MATERIALS TODAY COMMUNICATIONS
(2023)
Article
Chemistry, Physical
Henry I. Eya, Nelson Y. Dzade
Summary: Chalcogenide perovskites have emerged as promising alternatives to conventional hybrid organic-inorganic halide perovskites due to their thermal and chemical stability. In this study, we used density functional theory to characterize the properties of BaZrS3, one of the most promising chalcogenide perovskites. We found that BaZrS3 has desirable characteristics for efficient photovoltaic applications, including a direct bandgap, high absorption coefficient, low reflectivity, and low refractive index.
ACS APPLIED ENERGY MATERIALS
(2023)
Article
Chemistry, Physical
Mirko Leccese, Rocco Martinazzo
Summary: Carbon atom vacancies in graphene generate a local magnetic moment, with uncertain magnitude and debated origins. Periodic first principles calculations show partial suppression of pi magnetism and magnetic moments ranging from 1.0-2.0 mu(B), while (ensemble) density functional theory calculations on cluster models converge to 2 mu(B) when increasing system size. This discrepancy is addressed by revealing that the problem has a fundamental, mono-electronic origin related to the arrangement of defects in the slab-supercell approach.
ELECTRONIC STRUCTURE
(2023)
Article
Energy & Fuels
Sawanta S. Mali, Jyoti V. Patil, Jiang-Yang Shao, Yu-Wu Zhong, Sachin R. Rondiya, Nelson Y. Dzade, Chang Kook Hong
Summary: Researchers developed a perovskite heterojunction with two different crystalline phases, achieving efficiencies of 21.5% and 18.4% on small-area solar cells and 18 cm(2) solar modules, respectively. This work paves the way for heterojunction structures in all inorganic and other halide perovskite compositions.
Article
Chemistry, Physical
H. J. Yashwanth, Sachin R. Rondiya, Nelson Y. Dzade, Robert L. Z. Hoye, Ram J. Choudhary, Deodatta M. Phase, Sanjay D. Dhole, K. Hareesh
Summary: In this work, a nitrogen and phosphorus co-doped carbon quantum dots and TiO2 nanoparticles composite photocatalyst was developed, which exhibited enhanced visible light photocatalytic hydrogen production. The excellent synergy between NPCQDs and TiO2 nanoparticles resulted in the generation of virtual energy levels and the suppression of electron recombination rates, thereby increasing the lifetime of photogenerated electrons.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)