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Performance and mechanism of carbamazepine removal by FeS-SO process: experimental investigation and DFT

Frontiers of Environmental Science & Engineering 2023, Volume 17, Issue 9, doi: 10.1007/s11783-023-1713-1

Abstract:

● Synergistic removal of carbamazepine (CBZ) was obtained in the FeS-S2O82– process.

Keywords： FeS     S2O82–     Carbamazepine     DFT calculations     Degradation routes    

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ternary transition temperature mixture (deep eutectic analogues) for CO absorption: Characterizations and DFT

Frontiers of Environmental Science & Engineering 2022, Volume 16, Issue 7, doi: 10.1007/s11783-021-1500-9

Abstract:

•Addition of hindered amine increased thermal stability and viscosity of TTTM.

Keywords： correlation study     Eyring’s absolute rate theory     CO2 solubility     Density functional theory (DFT    

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Experimental and DFT insights into nitrogen and sulfur co-doped carbon nanotubes for effective desulfurization

Frontiers of Environmental Science & Engineering 2021, Volume 15, Issue 5, doi: 10.1007/s11783-021-1397-3

Abstract:

• Synthesis of NS-CNTS is used in a high desulfurization performance.

Keywords： Dibenzothiophene (DBT)     Tertiary methyl mercaptan     Adsorption     Carbon nano tube (CNT)     Desulfurization     Doping    

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Synthesis, insecticidal activities and DFT study of pyrimidin-4-amine derivatives containing the 1,2,4

Frontiers of Chemical Science and Engineering 2022, Volume 16, Issue 7,   Pages 1090-1100 doi: 10.1007/s11705-021-2091-5

Abstract: Twenty six novel pyrimidin-4-amine derivatives containing the 1,2,4-oxadiazole motif were synthesized. Their chemical structures were confirmed by 1H nuclear magnetic resonance (NMR), 13C NMR, and high-resolution mass spectrography. The insecticidal activity results indicated that some of them possessed excellent insecticidal activity (100%) against Mythimna separate, especially for compounds 6d, 6f, 6o, 6w, 6y and 6z. These compounds exhibited no activity against the insects Aphis medicagini and Tetranychus cinnabarinus. The structure- insecticidal activity relationships are discussed. Density functional theory analysis can potentially be used to design more active compounds. These results provide useful insecticide design information for further optimization.

Keywords： synthesis     pyrimidin-4-amine derivatives     1     2     4-oxadiazole     insecticidal activity     structure-activity relationship    

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Electronic and mechanical responses of two-dimensional HfS

Mohammad SALAVATI

Frontiers of Structural and Civil Engineering 2019, Volume 13, Issue 2,   Pages 486-494 doi: 10.1007/s11709-018-0491-5

Abstract: During the last decade, numerous high-quality two-dimensional (2D) materials with semiconducting electronic character have been synthesized. Recent experimental study (Sci. Adv. 2017;3: e1700481) nevertheless confirmed that 2D ZrSe and HfSe are among the best candidates to replace the silicon in nanoelectronics owing to their moderate band-gap. We accordingly conducted first-principles calculations to explore the mechanical and electronic responses of not only ZrSe and HfSe , but also ZrS and HfS in their single-layer and free-standing form. We particularly studied the possibility of engineering of the electronic properties of these attractive 2D materials using the biaxial or uniaxial tensile loadings. The comprehensive insight provided concerning the intrinsic properties of HfS , HfSe , ZrS , and ZrSe can be useful for their future applications in nanodevices.

Keywords： 2D materials     mechanical     electronic     DFT    

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fluorescence properties of 14 selected toxic single-ring aromatic compounds in water: Experimental and DFT

Muhammad Farooq Saleem Khan, Jing Wu, Cheng Cheng, Mona Akbar, Chuanyang Liu, Bo Liu, Jian Shen, Yu Xin

Frontiers of Environmental Science & Engineering 2020, Volume 14, Issue 3, doi: 10.1007/s11783-020-1219-z

Abstract: The theoretical analysis were done with Time-Dependent Density Functional Theory (TD-DFT) and B3LYP/6

Keywords： Fluorescence     Photophysical properties     Effect of the substituent     Toxic aromatic compounds    

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Theoretical insights into influence of additives on sulfamethoxazole crystal growth kinetics and mechanisms

Frontiers of Chemical Science and Engineering 2023, Volume 17, Issue 10,   Pages 1503-1515 doi: 10.1007/s11705-022-2294-4

Abstract: sulfamethoxazole (SMX) crystal growth kinetics was systematically investigated through density functional theory (DFTIn addition, DFT calculations results showed that HPMC and PVP could form strong and stable binding energies

Keywords： insoluble drugs     polymer     inhibition crystallization     crystal growth kinetics     DFT calculations    

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Fluorescent properties and

Hong GAO,Jie SONG,Shibin SHANG,Zhanqian SONG

Frontiers of Agricultural Science and Engineering 2017, Volume 4, Issue 1,   Pages 106-115 doi: 10.15302/J-FASE-2017133

Abstract: A series of dehydroabietic acid-based diarylamines have been synthesized in order to investigate their fluorescent properties, photostability, cell toxicity and fluorescence imaging. The geometries as well as their molecular properties were optimized at the B3LYP/6-31G* level using Gaussian 03. The results indicate that molecular geometry, HOMO and LUMO energies, and energy gaps are important to predict absorption and fluorescent properties. Five of the compounds can be effectively taken up by human cervical carcinoma, human hepatocellular carcinoma SMMC-7721, human gastric cancer SGC-7901 and human lung adenocarcinoma A549 cells and strong blue fluorescent signals are detected in these cells. These compounds are potential candidates for fluorescent probes in biological diagnosis.

Keywords： dehydroabietic acid-based diarylamine     DFT study     fluorescent probe     in vitro imaging    

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A combined experimental and theoretical study of micronized coal reburning

Hai ZHANG, Jiaxun LIU, Jun SHEN, Xiumin JIANG

Frontiers in Energy 2013, Volume 7, Issue 1,   Pages 119-126 doi: 10.1007/s11708-012-0226-6

Abstract: Diffuse Reflection Fourier Transform Infrared (FTIR) experimental studies with Density Functional Theory (DFTDFT calculations at the B3LYP/6-31 G(d) level indicate that HCN can be oxidized by hydroxide groups in

Keywords： hydroxyl radicals     Fourier transform infrared spectroscopy (FTIR)     density functional theory (DFT)     homogeneous    

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Effect of particle size on coal char----NO reaction

Xiumin JIANG, Xiangyong HUANG, Jiaxun LIU, Chaoqun ZHANG

Frontiers in Energy 2011, Volume 5, Issue 2,   Pages 221-228 doi: 10.1007/s11708-011-0146-x

Abstract: Surface nitrogen complex formation upon reaction of coal char with NO at 600°C was studied by X-ray photoelectron spectroscopy. Particle size had a noticeable effect on the magnitude of changes, which was observed on the surface of the coal char in the nitrogen functional group. The surface increased its -NO, pyridine-N-oxide, and -NO functional group contents with a decrease in particle size. The chemisorption processes of NO molecules on the char were simulated using the ab initio Hartree–Fock method and density functional theory. Molecular modeling was applied to determine the thermodynamics of the reactions. Mechanisms were proposed to explain the formation of the -NO, pyridine-N-oxide, and -NO functional groups at 600°C.

Keywords： NO reduction     chemisorption     particle size     X-ray photoelectron spectroscopy     density functional theory (DFT    

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Effect of noble metal nanoparticle size on C–N bond cleavage performance in hydrodenitrogenation: a study of active sites

Frontiers of Chemical Science and Engineering 2023, Volume 17, Issue 12,   Pages 1986-2000 doi: 10.1007/s11705-023-2337-5

Abstract: Breakage of the C–N bond is a structure sensitive process, and the catalyst size significantly affects its activity. On the active metal nanoparticle scale, the role of catalyst size in C–N bond cleavage has not been clearly elucidated. So, Ru catalysts with variable nanoparticle sizes were obtained by modulating the reduction temperature, and the catalytic activity was evaluated using 1,2,3,4-tetrahydroquinoline and o-propylaniline with different C–N bond hybridization patterns as reactants. Results showed a 13 times higher reaction rate for sp3-hybridized C–N bond cleavage than sp2-hybridized C–N bond cleavage, while the reaction rate tended to increase first and then decrease as the catalyst nanoparticle size increased. Different concentrations of terrace, step, and corner sites were found in different sizes of Ru nanoparticles. The relationship between catalytic site variation and C–N bond cleavage activity was further investigated by calculating the turnover frequency values for each site. This analysis indicates that the variation of different sites on the catalyst is the intrinsic factor of the size dependence of C–N bond cleavage activity, and the step atoms are the active sites for the C–N bond cleavage. When Ru nanoparticles are smaller than 1.9 nm, they have a strong adsorption effect on the reactants, which will affect the catalytic performance of the Ru catalyst. Furthermore, these findings were also confirmed on other metallic Pd/Pt catalysts. The role of step sites in C–N bond cleavage was proposed using the density function theory calculations. The reactants have stronger adsorption energies on the step atoms, and step atoms have d-band center nearer to the Fermi level. In this case, the interaction with the reactant is stronger, which is beneficial for activating the C–N bond of the reactant.

Keywords： sup>2-hybridized C–N bond     noble metal nanoparticle     catalytic active site     turnover frequency     DFT    

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Effects of functional groups for CO

Chenkai Gu, Yang Liu, Weizhou Wang, Jing Liu, Jianbo Hu

Frontiers of Chemical Science and Engineering 2021, Volume 15, Issue 2,   Pages 437-449 doi: 10.1007/s11705-020-1961-6

Abstract: Metal organic frameworks (MOFs) are promising adsorbents for CO capture. Functional groups on organic linkers of MOFs play important roles in improving the CO capture ability by enhancing the CO sorption affinity. In this work, the functionalization effects on CO adsorption were systematically investigated by rationally incorporating various functional groups including –SO H, –COOH, –NH , –OH, –CN, –CH and –F into a MOF-177 template using computational methods. Asymmetries of electron density on the functionalized linkers were intensified, introducing significant enhancements of the CO adsorption ability of the modified MOF-177. In addition, three kinds of molecular interactions between CO and functional groups were analyzed and summarized in this work. Especially, our results reveal that –SO H is the best-performing functional group for CO capture in MOFs, better than the widely used –NH or –F groups. The current study provides a novel route for future MOF modification toward CO capture.

Keywords： metal-organic frameworks     functional groups     CO2 capture     GCMC     DFT    

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>In situ growth of phosphorized ZIF-67-derived amorphous CoP/Cu2O@CF electrocatalyst for efficient hydrogen evolution reaction

Frontiers of Chemical Science and Engineering 2023, Volume 17, Issue 10,   Pages 1430-1439 doi: 10.1007/s11705-023-2320-1

Abstract: Transition metal phosphides have been extensively studied for catalytic applications in water splitting. Herein, we report an in situ phosphorization of zeolitic imidazole frameworks (ZIF-67) to generate amorphous cobalt phosphide/ZIF-67 heterojunction on a self-supporting copper foam (CF) substrate with excellent performance for hydrogen evolution reaction (HER). The needle-leaf like copper hydroxide was anchored on CF surface, which acted as implantation to grow ZIF-67. The intermediate product was phosphorized to obtain final electrocatalyst (CoP/Cu2O@CF) with uniform particle size, exhibiting a rhombic dodecahedron structure with wrinkles on the surface. The electrochemical measurement proved that CoP/Cu2O@CF catalyst exhibited excellent HER activity and long-term stability in 1.0 mol·L–1 KOH solution. The overpotential was only 62 mV with the Tafel slope of 83 mV·dec–1 at a current density of 10 mA·cm–2, with a large electrochemical active surface area. It also showed competitive performance at large current which indicated the potential application to industrial water electrolysis to produce hydrogen. First-principle calculations illustrated that benefit from the construction of CoP/ZIF-67 heterojunction, the d-band center of CoP downshifted after bonding with ZIF-67 and the Gibbs free energy (ΔGH*) changed from –0.18 to –0.11 eV, confirming both decrease in overpotential and excellent HER activity. This work illustrates the efficient HER activity of CoP/Cu2O@CF catalyst, which will act as a potential candidate for precious metal electrocatalysts.

Keywords： CoP/Cu2O@CF     electrocatalyst     phosphorization     HER     DFT    

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Synthesis of mono and bis-4-methylpiperidiniummethyl-urea as corrosion inhibitors for steel in acidic media

Abbas TEIMOURI, Nasrin SOLTANI, Alireza Najafi CHERMAHINI

Frontiers of Chemical Science and Engineering 2011, Volume 5, Issue 1,   Pages 43-50 doi: 10.1007/s11705-010-0532-7

Abstract: Density functional (DFT) calculations have been carried out for the title compounds by performing HFand DFT levels of theory using the standard 6-31G* basis set.

Keywords： corrosion inhibitors     mild steel     acidic medium     theoretical studies     DFT    

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Fault evolution-test dependency modeling for mechanical systems

Xiao-dong TAN,Jian-lu LUO,Qing LI,Bing LU,Jing QIU

Frontiers of Information Technology & Electronic Engineering 2015, Volume 16, Issue 10,   Pages 848-857 doi: 10.1631/FITEE.1500011

Abstract: So, it is necessary to study the design for testability (DFT).for tracking fault growth, a fault evolution-test dependency model (FETDM) is proposed to implement DFT

Keywords： Mechanical systems     Design for testability (DFT)     Fault evolution-test dependency model (FETDM)    

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Title Author Date Type Operation

Performance and mechanism of carbamazepine removal by FeS-SO process: experimental investigation and DFT

Journal Article

ternary transition temperature mixture (deep eutectic analogues) for CO absorption: Characterizations and DFT

Journal Article

Experimental and DFT insights into nitrogen and sulfur co-doped carbon nanotubes for effective desulfurization

Journal Article

Synthesis, insecticidal activities and DFT study of pyrimidin-4-amine derivatives containing the 1,2,4

Journal Article

Electronic and mechanical responses of two-dimensional HfS

Mohammad SALAVATI

Journal Article

fluorescence properties of 14 selected toxic single-ring aromatic compounds in water: Experimental and DFT

Muhammad Farooq Saleem Khan, Jing Wu, Cheng Cheng, Mona Akbar, Chuanyang Liu, Bo Liu, Jian Shen, Yu Xin

Journal Article

Theoretical insights into influence of additives on sulfamethoxazole crystal growth kinetics and mechanisms

Journal Article

Fluorescent properties and

Hong GAO,Jie SONG,Shibin SHANG,Zhanqian SONG

Journal Article

A combined experimental and theoretical study of micronized coal reburning

Hai ZHANG, Jiaxun LIU, Jun SHEN, Xiumin JIANG

Journal Article

Effect of particle size on coal char----NO reaction

Xiumin JIANG, Xiangyong HUANG, Jiaxun LIU, Chaoqun ZHANG

Journal Article

Effect of noble metal nanoparticle size on C–N bond cleavage performance in hydrodenitrogenation: a study of active sites

Journal Article

Effects of functional groups for CO

Chenkai Gu, Yang Liu, Weizhou Wang, Jing Liu, Jianbo Hu

Journal Article

>In situ growth of phosphorized ZIF-67-derived amorphous CoP/Cu2O@CF electrocatalyst for efficient hydrogen evolution reaction

Journal Article

Synthesis of mono and bis-4-methylpiperidiniummethyl-urea as corrosion inhibitors for steel in acidic media

Abbas TEIMOURI, Nasrin SOLTANI, Alireza Najafi CHERMAHINI

Journal Article

Fault evolution-test dependency modeling for mechanical systems

Xiao-dong TAN,Jian-lu LUO,Qing LI,Bing LU,Jing QIU

Journal Article