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, Physical
Kun Gong, Jieqiong Yang, Thomas T. Testoff, Wei Li, Tianyang Wang, Dongzhi Liu, Xueqin Zhou, Lichang Wang
Summary: This study investigated the excited state structures and stabilities of eight triphenylamine-based molecules using density functional theory calculations. The results showed that electron-donating functional groups enhance C-C bond conjugation in the excited state, while electron-withdrawing groups do not. Additionally, the stability of the excited state is relatively independent of the functional groups as the electron-withdrawing ability of the substituent increases, provided the molecule does not form charge separated states.
Article
Chemistry, Physical
Pavel Komarov, Maxim D. Malyshev, Tsu-Che Yang, Cheng-Ting Chiang, Hu-Li Liao, Daria Guseva, Vladimir Yu Rudyak, Viktor A. Ivanov, Shih-Huang Tung
Summary: Experimental and theoretical studies showed evidence of fullerenes crystallization and self-assembly into sponge-like network structures in mixtures of PC71BM with high boiling solvent additives.
Article
Chemistry, Physical
C. I. Mendez-Barrientos, Z. N. Cisneros-Garcia, J. G. Rodriguez-Zavala
Summary: The study found that endohedral functionalization of C-80 fullerene does not improve its acceptor capacity, while systems with the Sc3N cluster have the best electrodonating character. Additionally, exohedral functionalization can result in molecules with the lowest electroaccepting power but the best electrodonating power.
Article
Materials Science, Multidisciplinary
Yi Liu, Yuxiang Gong, Yiren Wang, Yong Jiang, Chunlei Shen, Xiaosong Zhou, Xinggui Long
Summary: The surface structures and relative stabilities of low-miller-index surfaces of & gamma;-TiH and & gamma;-TiH2 have been investigated as a direct function of environmental conditions. It was observed that the dominant surface termination of & gamma;-TiH changes with increasing p(H2), while & gamma;-TiH2 is stable only when p(H2) exceeds a certain threshold. The surface phase diagrams and surface energies of & gamma;-TiH and & gamma;-TiH2 were also determined.
JOURNAL OF MATERIALS SCIENCE
(2023)
Article
Chemistry, Physical
Sana Qureshi, Misbah Asif, Hasnain Sajid, Mazhar Amjad Gilani, Khurshid Ayub, Tariq Mahmood
Summary: Density functional theory (DFT) simulations were used to study the sensing behavior of heptazine-based graphitic quantum dot towards hydrazine compounds. The results showed that dispersion forces played a dominant role in stabilizing the complexes, which was confirmed by multiple quantitative approaches. The electronic properties of the complexes were also analyzed, revealing changes in molecular orbitals and charge transfer.
SURFACES AND INTERFACES
(2022)
Article
Chemistry, Multidisciplinary
Jinliang Ma, Tong-Xin Liu, Pengling Zhang, Chuanjie Zhang, Guisheng Zhang
Summary: A new, general, and practical method for the spirocyclization of [60]fullerene has been presented through a palladium-catalyzed domino Heck/C-H activation reaction. A wide range of novel [60]fullerene-fused spirocyclic derivatives can be easily synthesized with broad substrate scope and excellent functional-group tolerance. A plausible mechanism involving an alkyl Pd(ii) species as a key intermediate has been proposed.
CHEMICAL COMMUNICATIONS
(2021)
Article
Spectroscopy
Malik Muhammad Asif Iqbal, Muhammad Arshad, Muhammad Yasir Mehboob, Muhammad Shahzeb Khan, Sanwal Piracha
Summary: In this study, five novel acceptor molecules without fullerenes were developed and investigated using density functional theory and time dependent-density functional theory. These molecules exhibit high mobility of electrons and holes, narrow optical band gaps, and red shifts in the absorption spectrum. In addition, they show high open-circuit voltage values and low binding energy and excitation energy.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2023)
Article
Spectroscopy
Masoud Tale Moghim, Saeed Jamehbozorgi, Mahyar Rezvani, Majid Ramezani
Summary: This work investigates the influence of 2nd-row transition metals on the structural geometries, electronic structures, and absorption characteristics of porphyrin linked with C-60 fullerene compounds. The calculations show that different metals lead to different bridge conformation and energy levels. All compounds have enhanced absorptions in the visible light range and meet the conditions of sensitizers. Except for down spin states, the complexes exhibit considerable charge spatial separation.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2022)
Article
Electrochemistry
Leitao Xu, Yangjie Yi, Sideng Hu, Jiao Ye, Aixi Hu
Summary: This study reports for the first time two pathways for N-hydroxyphthalimide (NHPI)-mediated electrocatalytic oxidation using phenylacetate derivatives as template substrates, achieving benzylic C-H oxidation to oxygenated and non oxygenated products. The rate-determined step was found to be the hydrogen-atom transfer (HAT) process between phthalimido-N-oxyl (PINO) and substrate, as indicated by DFT calculation. By controlling the concentration of PINO radical, selective synthesis of aromatic alpha-keto esters and 2-((1,3dioxoisoindolin-2-yl)oxy)-2-aryl acetate through cross-coupling between benzylic radical and PINO is achieved. This study provides a deep understanding for selective weak C-H oxidation using NHPI as redox mediator.
ELECTROCHIMICA ACTA
(2022)
Article
Chemistry, Physical
Binod Kumar Oram, Biman Monu, Biman Bandyopadhyay
Summary: This study investigated the behavior of C-H bonded homomeric and mixed dimers of CHCl3 and CH2Cl2 in a solution at room temperature using IR spectroscopy to observe the spectral shift of vC-H fundamental transitions. The results showed that the vC-H bands exhibited a blue shift upon C-H bond formation in all studied dimers. This finding was further supported by observing the vC-D spectral shifts in the corresponding dimers of deuterated compounds, CDCl3 and CD2Cl2. Quantum chemical calculations predicted multiple stable conformers for each dimer, with the most stable conformers being solely C-H bonded, confirming the observed spectral shifts to be caused by intermolecular C-H bond formation.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Jyoti Yadav, R. P. Chaudhary
Summary: This research investigates the condensation reaction products of 1-tetralones with phenylisothiocyanate and their derivatives, as well as the tautomerism, chemical reactivity, and photoisomerization behavior. Spectral and crystallographic analyses were used to resolve the structural ambiguity and confirm the regioselectivity of the products.
JOURNAL OF MOLECULAR STRUCTURE
(2023)
Article
Biochemistry & Molecular Biology
Levi Gabrian, Gavril-Ionel Giurgi, Ioan Stroia, Elena Bogdan, Andreea Petronela Crisan, Niculina Daniela Hadade, Ion Grosu, Anamaria Terec
Summary: This article describes the synthesis of novel donor-acceptor systems and their photophysical properties. The results show that the energy levels can be modulated by altering the strength of the acceptor unit, and the emissive properties of the systems vary greatly with the nature of the terminal group.
Article
Biochemistry & Molecular Biology
Xiaohua Xie, Tingting Xu, Yangwu Fu, Xiaohui Zhao, Xinwei Zhao
Summary: The electronic structures of two polymer donors and two non-fullerene acceptors are investigated using density functional theory and time-dependent density functional theory. The results show that the structure plays a crucial role in the photovoltaic performance.
JOURNAL OF MOLECULAR MODELING
(2022)
Article
Chemistry, Multidisciplinary
Jianhong Jia, Ziqiang Zhu, Chengtao Gong, Mingyan Li, Jiuming Zhang, Yinglin Song, Yuanbin She
Summary: By designing and synthesizing six acridone derivatives with 2,7-bis-substituted D-A-D structures, the influence of the structure on the nonlinear optical properties was studied using Z-scan technology and DFT theoretical calculations. It was found that the bis-(diphenylamino)phenyl substitution group can strengthen electron supply and expand the conjugate system, and the dihedral angle between the electron-donating group and electron-withdrawing group should be as small as possible.
Article
Chemistry, Physical
Shuwei Tang, Shulin Bai, Mengxiu Wu, Dongming Luo, Jingyi Zhang, Wen Sun, Shaobin Yang
Summary: The study investigates the application of pentagonal compounds as two-dimensional materials in the fields of catalysis, photovoltaics, and thermoelectrics. The thermoelectric properties of low-cost pentagonal NiX2 (X = S, Se, and Te) monolayers are predicted through theoretical calculations and confirmed through experimental results. Anisotropic thermoelectric properties are discovered, with higher performance observed in the NiTe2 monolayer along the x and y directions.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Shulin Bai, Shuwei Tang, Mengxiu Wu, Dongming Luo, Jingyi Zhang, Da Wan, Shaobin Yang
Summary: The electronic, thermal, and thermoelectric properties of asymmetric Janus SnSSe and PbSSe monolayers are theoretically evaluated. The monolayers are found to be stable and have potential for improved thermoelectric performance through strain engineering.
APPLIED SURFACE SCIENCE
(2022)
Article
Chemistry, Multidisciplinary
Xiaoliang Wang, Haonan Zhao, Leiming Chang, Zhenqiu Yu, Zhiwu Xiao, Shuwei Tang, Chuanhui Huang, Jingxin Fan, Shaobin Yang
Summary: The size and arrangement structure of anions have an impact on the interlayer spacing and structural stability of LDHs. The larger the interlayer anion diameter, the larger the interlayer spacing.
Article
Engineering, Environmental
Shulin Bai, Mengxiu Wu, Jingyi Zhang, Dongming Luo, Da Wan, Xiaodong Li, Shuwei Tang
Summary: Researchers performed elastic modulus, phonon dispersion, and ab initio molecular dynamics simulations to verify the properties of mono and bilayer SnSSe and SnXY materials. They found that bilayer SnSe2 exhibited the lowest lattice thermal conductivity and improved thermoelectric performance. This study provides theoretical insight into electronic and phonon transport properties and paves the way for high thermoelectric performance of Sn-based Janus materials.
CHEMICAL ENGINEERING JOURNAL
(2023)
Article
Chemistry, Physical
Siqi Wang, Cheng Chang, Shulin Bai, Bingchao Qin, Yingcai Zhu, Shaoping Zhan, Junqing Zheng, Shuwei Tang, Li-Dong Zhao
Summary: Fine tuning of defects can significantly enhance carrier mobility and improve thermoelectric performance, resulting in the highest thermoelectric efficiency.
CHEMISTRY OF MATERIALS
(2023)
Article
Chemistry, Physical
Shuwei Tang, Shulin Bai, Mengxiu Wu, Dongming Luo, Jingyi Zhang, Da Wan, Xiaodong Li
Summary: This article theoretically evaluates the crystal structure, electronic and phonon thermal transport, and thermoelectric properties of a novel 2H-phase CrTe2 monolayer. The study finds that the material has direct bandgap semiconductor characteristics and ultra-low lattice thermal conductivity, indicating potential for high thermoelectric applications.
JOURNAL OF ALLOYS AND COMPOUNDS
(2023)
Article
Chemistry, Physical
Shulin Bai, Jingyi Zhang, Mengxiu Wu, Dongming Luo, Da Wan, Xiaodong Li, Shuwei Tang
Summary: Inspired by the layered LaCuOX (X = S, Se), the TE properties of Ag-based isomorphic LaAgOX are systematically studied. LaAgOS and LaAgOSe are direct semiconductors with wide bandgaps. The p-type LaAgOX shows excellent TE performance due to large Seebeck coefficient and low thermal conductivity. The optimal ZTs are achieved for p-type LaAgOS and LaAgOSe at 700 K, providing insights for the rational design of heteroanionic materials for TE application.
Article
Materials Science, Multidisciplinary
Da Wan, Shulin Bai, Mengxiu Wu, Jingyi Zhang, Dongming Luo, Xiaodong Li, Shuwei Tang
Summary: Inspired by the experimental synthesis of PdSe2 monolayer, this study systematically investigates the mechanical property, phonon dispersion, electronic structure, and carrier mobility of anisotropic pentagonal PtTe2 monolayer under strain engineering. The results show significant changes in mechanical properties and electronic band structures under tensile strains, leading to electronic band convergence and decreasing bandgap. The study also reveals large anisotropy ratio in hole mobility of pentagonal PtTe2 monolayer under 2% tensile strain. This work provides fundamental understanding and theoretical guidance for strain engineering in tuning the physical properties of two-dimensional materials.
Article
Chemistry, Physical
Shuwei Tang, Da Wan, Shulin Bai, Shengkai Fu, Xinyu Wang, Xiaodong Li, Jingyi Zhang
Summary: The electronic structure, structural stability, and thermal transport of 2H-CrX2 (X = S and Se) monolayers are theoretically evaluated using density functional theory (DFT) calculations and semiempirical Boltzmann transport theory. The results show that 2H-CrX2 (X = S and Se) monolayers are direct semiconductors with excellent mechanical and dynamic stabilities. 2H-CrX2 (X = S and Se) monolayers also exhibit high thermal conductivities due to their strong bond strength, large Young's modulus, and high phonon group velocity.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Shuwei Tang, Wentao Liu, Zehui Yang, Chenchen Liu, Shulin Bai, Jingyi Zhang, Dongming Luo
Summary: This study systematically evaluated the feasibility of Co@C3N3 monolayer as a selenium cathode host material for Li-Se batteries. The Co@C3N3 monolayer effectively suppresses the solubilization and shuttling effect of high-order polyselenides, resulting in improved cycling stability. The cobalt participation enhances the conductivity of the C3N3 monolayer and maintains its semi-metallic characteristics, making it advantageous for the utilization of active selenium material.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Materials Science, Multidisciplinary
Shuwei Tang, Mengxiu Wu, Shulin Bai, Dongming Luo, Jingyi Zhang, Da Wan, Xiaodong Li
Summary: This paper theoretically investigates the thermoelectric properties of a novel SnSe2 monolayer with a square lattice structure. The results show that the SnSe2 monolayer has a low lattice thermal conductivity and excellent thermoelectric performance, making it suitable for p-type thermoelectric materials. The research findings have guiding significance for experimental observations and further applications.
JOURNAL OF MATERIALS CHEMISTRY C
(2022)
Article
Chemistry, Physical
ShuWei Tang, Shulin Bai, Mengxiu Wu, Dongming Luo, Jingyi Zhang, Wen Sun, Shaobin Yang
Summary: Pentagonal compounds, a new family of 2D materials, have been extensively studied recently in the fields of electrocatalysis, photovoltaics, and thermoelectrics. This study theoretically predicts the thermoelectric properties of low-cost pentagonal NiX2 (X = S, Se, and Te) monolayers, and confirms their high dynamic and thermal stabilities. The research also discovers anisotropic thermoelectric behaviors and highlights the potential of pentagonal NiSe2 and NiTe2 monolayers as high-performance materials.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Shuwei Tang, Chenchen Liu, Wen Sun, Jingyi Zhang, Shulin Bai, Xu Zhang, Shaobin Yang
Summary: This study investigates the theoretical design of bilayer C2N as an efficient host material for lithium-selenium batteries through first-principles calculations. AA- and AB-stacking bilayer C2N can alleviate polyselenide diffusion and suppress the shuttling effect, showing potential for high-performance Li-Se batteries.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Chemistry, Multidisciplinary
Wei Dong, Lingqiang Meng, Meina Zhao, Fang Yang, Ding Shen, Xiaodong Hong, Shuwei Tang, Wen Sun, Shaobin Yang
Summary: In this study, a novel sulfur-host material was synthesized to enhance the conductivity and adsorption performance of lithium-sulfur battery cathode materials, showing high cycling stability and rate performance.
NEW JOURNAL OF CHEMISTRY
(2021)
Article
Chemistry, Multidisciplinary
Shuwei Tang, Chenchen Liu, Wen Sun, Xu Zhang, Ding Shen, Wei Dong, Shaobin Yang
Summary: This study proposes a theoretical design using Co@C2N monolayer as a host material for Li-Se batteries, and the investigations show that this material can effectively suppress high-order polyselenide shuttling, improve cycling performance, retain its semi-metallic characteristics, and facilitate the formation and decomposition of Li2Se molecules. These findings provide a deep understanding of the anchoring and catalytic effect of the Co@C2N monolayer, and demonstrate a general principle for the rational design of advanced materials for high energy density Li-Se batteries.
