Article
Engineering, Chemical
Minaz Makhania, Sreedevi Upadhyayula
Summary: A heterogeneous model of the foam unit cell was prepared using BCC geometry to study reaction and diffusion in foam-based catalysts. Kinetic expressions like general order kinetics with an order of 0.5 and Langmuir-Hinshelwood-Hougen-Watson (LHHW) kinetics for isothermal and nonisothermal catalyst wall cases were studied using finite element method-based simulations. It was observed that by using foam diffusion length and a modified Thiele modulus, the effectiveness factor vs Thiele modulus relationship assumes a form similar to that of Aris' relationship.
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
(2023)
Article
Chemistry, Multidisciplinary
Sagar D. Chaudhary, Shardul S. Rahatade, Sunil S. Joshi, Nilesh A. Mali
Summary: This article reports the synthesis of dime-thylformamide (DMF) using ruthenium doped Mg/Al calcined hydrotalcite by CO2 hydrogenation in the presence of dimethylamine (DMA). The optimized conditions achieved complete conversion of dimethylamine with a yield of more than 92%. The catalyst properties, surface morphology, and kinetic modeling were thoroughly investigated.
JOURNAL OF CO2 UTILIZATION
(2022)
Article
Chemistry, Physical
Siphesihle Mbatha, Sebastien Thomas, Ksenia Parkhomenko, Anne-Cecile Roger, Benoit Louis, Xiaoti Cui, Ray Everson, Henrietta Langmi, Nicholas Musyoka, Jianwei Ren
Summary: This paper focuses on evaluating the intrinsic kinetics of methanol synthesis based on CO2 hydrogenation and reverse water-gas shift reactions. The kinetic studies were performed using the industrial catalyst Cu/ZnO/Al2O3/MgO. A modified model with three active sites provided the best fit to the data.
Article
Environmental Sciences
Longwen Chen, Dong Zhang, Yanwu Chen, Feng Liu, Jun Zhang, Mingli Fu, Junliang Wu, Daiqi Ye
Summary: In this study, ternary CuCeFeOx catalysts supported on zeolite/PSF were synthesized for the first time to develop high-performance and cost-effective catalysts and investigate the kinetics of CO oxidation. The PSF-supported catalysts showed significantly improved catalytic performance compared to granular catalysts, attributed to increased mass/heat transfer efficiency and high dispersion of active metal oxide species. Characterization results revealed that the enhanced catalytic activity was due to increased reducibility of metal oxides and formation of more oxygen vacancies. Kinetic studies suggested that CO oxidation over the PSF-supported catalysts followed a pseudo-first-order kinetic mechanism.
Article
Engineering, Environmental
Peipei Wu, Shuaishuai Lyu, Ye Tian, Dejian Zhao, Jingwei Ye, Mengni She, Song Song, Tong Ding, Xingang Li
Summary: In this study, Ru/TiO2 catalysts prepared by chemical-reduction method showed high performance in CO-PROX. The catalyst with enhanced metal-support interaction exhibited flat Ru nanoparticles, leading to more active sites and significantly improved reaction rate and intrinsic activity. Compared with conventional catalysts, this catalyst achieved 100% CO conversion in a wide temperature range.
CHEMICAL ENGINEERING JOURNAL
(2023)
Article
Materials Science, Multidisciplinary
Yang Meng, Jin-Xia Liang, Chun Zhu, Cong-Qiao Xu, Jun Li
Summary: A new sulfur-functionalized MXene Ti2C-supported osmium-metal single-atom catalyst (SAC) Os-1/Ti2CS2 has been identified with high catalytic activity for CO oxidation at low temperatures. Theoretical studies suggest that the termolecular Langmuir-Hinshelwood-B (TLH-B) mechanism is the most feasible for CO oxidation on Os-1 SA, with a low reaction barrier energy of 0.74 eV. These results provide insights for designing new sulfur-functionalized two-dimensional MXene catalytic nanomaterials.
SCIENCE CHINA-MATERIALS
(2022)
Article
Chemistry, Physical
Victoria D. S. Freitas, Ana Paez, Pascal Fongarland, Regis Philippe, Lea Vilcocq
Summary: This paper investigates the hydrogenation of different sugars derived from hemicelluloses using a Ru/TiO2 catalyst. The study explores the effects of temperature, pressure, sugar concentration, and catalyst amount on xylose hydrogenation, and proposes a Langmuir-Hinshelwood kinetic model. Comparative analysis of five hemicellulose sugars reveals that the sugar structure significantly impacts the hydrogenation rate, with hexoses reacting slower than pentoses.
Article
Chemistry, Applied
Young-Sang Cho, Thi Thu Hien Nguyen, Hoai Han Nguyen, Quang Hai Tran
Summary: In this study, effectiveness factor of hollow cylindrical pellets with finite length was derived by assuming Langmuir-Hinshelwood (LH) kinetics. The key factors affecting the effectiveness factor were investigated, and the reaction parameters in LH kinetics were determined by comparing the modeling results with experimental data. This study is of great importance for the design and optimization of catalytic reactors.
Article
Engineering, Environmental
Chiara Pischetola, Alicia Ruiz-Ruiz, Fernando Cardenas-Lizana
Summary: The study demonstrated successful synthesis of benzylideneacetophenone through the reaction of acetophenone and benzaldehyde using different commercial oxide catalysts under specific conditions, with high selectivity achieved. MgO showed the highest chalcone production rate and a novel continuous gas phase route was used to efficiently produce benzylideneacetophenone over 28 days using an alternative approach.
CHEMICAL ENGINEERING JOURNAL
(2021)
Article
Optics
I. Bouatam, H. Lahmar, S. Douafer, A. Bouhala, Y. Azoudj, M. Trari, M. Benamira
Summary: The sol-gel synthesized CaFe2O4 spinel can be used as an efficient photocatalyst for the degradation of Rose Bengal dye under solar radiation. This oxide exhibits good charge separation of photogenerated electron-hole pairs and achieves nearly complete degradation in a short period of time.
Article
Environmental Sciences
Kousar Parveen, Uzaira Rafique, Ishrat Jamil, Anam Ashraf
Summary: This study aims to remediate water polluted with toxic dyes using gallium oxide and gallium hybrids as photocatalysts. Gallium oxide was synthesized using precipitation coupled with sonochemical method, while gallium hybrids were obtained through post grafting method with indole and its derivatives. The gallium oxide showed a micro-sized rectangular rod-shaped structure, while the gallium hybrids exhibited a crystallite size of 26-32 nm with multilayer and mesoporous structures. Both gallium oxide and gallium hybrids showed optimal degradation of Rhodamine B under illumination, following a Langmuir-Hinshelwood model.
ENVIRONMENTAL MONITORING AND ASSESSMENT
(2023)
Article
Chemistry, Physical
Ekaterina Borovinskaya
Summary: A new approach for formulating redundancy-free models for three-phase catalytic hydrogenation of cinnamaldehyde is presented in this study, with models based on formal kinetics and the Langmuir-Hinshelwood theory being investigated. The redundancy-free models were obtained by eliminating model parameters step by step using sensitivity and interval analysis. The model based on the Langmuir-Hinshelwood mechanism has fewer parameters compared to the model based on formal kinetics.
Article
Chemistry, Physical
Qiqi Zhou, Zhiwei Huang, Meirong Huang, Wen Chen, Jiangwei Ni, Xiaomin Wu, Huazhen Shen, Huawang Zhao, Guohua Jing
Summary: This paper explores an effective strategy to enhance metal utilization and develop high-performance platinum-based catalysts for benzene catalytic combustion by introducing alkali metals. The introduction of alkali metals can transform low-activity oxidized metal atoms and clusters into active metal nanoparticles, ultimately improving benzene combustion.
APPLIED SURFACE SCIENCE
(2024)
Article
Engineering, Environmental
Lin Chen, Shan Ren, Weizao Liu, Jie Yang, Zhichao Chen, Mingming Wang, Qingcai Liu
Summary: By doping different metal oxides and studying their effects on the low-temperature SCR activity of catalysts, it was found that the Zr-Mn/BC catalyst exhibited the best performance, including higher NO conversion rate and better resistance. Furthermore, Zr doping also influenced the reaction mechanism of the catalysts.
JOURNAL OF ENVIRONMENTAL CHEMICAL ENGINEERING
(2021)
Article
Engineering, Environmental
Maryam Pirmoradi, James R. Kastner
Summary: The study investigated the aqueous phase hydrogenation kinetics of furfural to various compounds over a Pd-TiO2 catalyst on activated carbon, revealing the role of titanium in creating a metal-acid catalyst and promoting specific compound synthesis. By applying a Langmuir-Hinshelwood model, the kinetic data was fitted to predict reaction rates for different compounds, showing good agreement with the experimental data. The model also provided insights into adsorption constants, as well as intrinsic rate parameters, indicating its potential for reactor design in aqueous phase hydrogenation.
CHEMICAL ENGINEERING JOURNAL
(2021)
Correction
Chemistry, Physical
Chen Luo, Yan Shao, Hua Yu, Hong-zhi Ma, Yu-hao Zhang, Long Gu, Bo Yin, Ming-bo Yang
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Stefano Borocci, Armando Camerlingo, Felice Grandinetti, Maria Rutigliano, Nico Sanna
Summary: The complexes of He, Ne, Ar, Kr, and Xe with B3N3H6 were investigated using MP2, CCSD(T), and SAPT ab initio methods. The complexes can be described as mono-, di-, and tri-coordinated to the N atoms, with stability following the order N-mono < N-di < N-tri. The interactions are dominated by dispersion and the binding energies are within the range of 1 or 2 kcal mol(-1). The results were compared with a recent DFT study on larger BN sheets complexes [Phys. Chem. Chem. Phys. 24 (2022) 2554-2566.].
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
V. Nagarajan, R. Bhuvaneswari, R. Chandiramouli
Summary: In this study, stable phosphoborane was used as a sensor to detect isobutane and n-propane in Liquefied Petroleum Gas (LPG). Phosphoborane demonstrated structural stability and semiconducting nature, and exhibited promising adsorption properties for the LPG molecules.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Xiaoxi Xu, Zijiang Yang, Bayaer Buren, Maodu Chen
Summary: In this study, the time-dependent wave packet method was used to investigate the reaction channels and mechanisms of Ca+ + HD. The results show that the CaH+ + D reaction channel plays a primary role, which is consistent with experimental results. Complex forming and direct-abstraction reaction mechanisms exist in this reaction process.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Keshab Pandey, Hae Kyung Jeong
Summary: A free-standing silicon-carbon nanofiber composite film was synthesized and investigated for supercapacitor applications. It exhibited high specific capacitance, energy density, and power density. After 5000 cycles, the film showed excellent specific capacitance retention and Coulombic efficiency.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Xinyu Zhang, Haosong Li, Xiaoyu Cao, Jing Gao, Yong Wei, Jianzhuo Zhu
Summary: The evaporation behavior of nanosized water aggregations on two-dimensional electroneutral solid surfaces with different surface polar unit densities was investigated. The results showed that the evaporation rate changes non-monotonically with the surface polar unit density, and the minimum evaporation rate is obtained when the surface has a modest surface polar unit ratio of 66.7%.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Yanyan Xu, Rui Dai, Xiaojie Wang, Zhijun Qiao, Haowei Wen, Dianbo Ruan, Yuzuo Wang
Summary: This article presents an innovative solvothermal sodium insertion method for synthesizing Triphylite-NaFePO4, which demonstrates optimal electrochemical performance in sodium-ion batteries.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Meiyi Jiang, Kun Yang, Yancheng Liu, Li Yao
Summary: The geometric structure and electronic properties of transition metal M (M = Cu, Fe, Mn)-TiO2 (101) surface adsorbed by NO2 and N2O were calculated by density functional theory (DFT) and DFT + U theory. The results showed that the adsorption of NO2 and N2O on Mn and Fe atoms is more stable, and a large number of active electrons are formed around these atoms, facilitating the catalytic reactions.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Sergey A. Vyrko, Yulia G. Polynskaya, Nikita A. Matsokin, Andrey M. Popov, Andrey A. Knizhnik, Nikolai A. Poklonski, Yurii E. Lozovik
Summary: In this study, carbon nanobracelets, which are cyclic molecules composed of alternating polycyclic regions and double carbon chains, were investigated using spin-polarized density functional theory. The results show that carbon nanobracelets with odd number of monomers exhibit distinct electronic energy levels, band gaps, and carbon chain deformation compared to those with even number of monomers.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Chanchan Wang, Quan Yang, Yanzhi Ding, Xiaoyong Lu, Dong Tian
Summary: It has been found that the introduction of buffer layers improves the electrical performance of solid oxide fuel cells (SSOFCs). In this study, varying ratios of Gd-doped CeO2 were used as buffer layers in YSZ-based SSOFCs. The results demonstrate that the performance of SSOFCs is enhanced when a buffer layer is added, with the highest performance achieved using Ce0.8Gd0.2O2-delta (GDC20) as the buffer layer. This suggests that the use of GDC series buffer layers is an attractive strategy to optimize performance loss due to electrolyte-electrode interactions.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Wang Li, Yi-Fan Zhang, Jia-Bin Huang, Chang-Yang Wang, Feng Zhang, Jiu-Zhong Yang, Long Zhao
Summary: The gas-phase reaction of propargyl with vinylacetylene was investigated using synchrotron photoionization and molecular-beam mass spectrometry methodologies. The formation mechanisms of the resulting cyclic structures were examined using quantum computations. Two previously unidentified isomers were detected and identified for the first time.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Avijit Pramanik, Sanchita Kundu, Olorunsola Praise Kolawole, Kaelin Gates, Paresh Chandra Ray
Summary: This study investigates the influence of aspect ratio and quantum confinement on the single-photon and two-photon absorption cross-section of perovskite CsPbI3 nanorods. Experimental data shows that CsPbI3 nanorods have an extremely high two-photon absorption cross-section, significantly surpassing organic chromophores and other CsPbBr3 nanocrystals. Moreover, adjusting the aspect ratio can significantly enhance the absorption ability. Additionally, the study also reveals a moderate quantum confinement effect on the single-photon and two-photon absorption cross-section of the nanorods.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Hyon-Tae Pak, Jin-A Choe, Kyong-Sik Ju, Yong -Son Rim
Summary: Drug-loaded cellulose diacetate (CDA) membranes were prepared using different compositions of mixed solvent. The microstructure and performance of the membranes were investigated, and a method to predict drug release properties was proposed. The results showed that the composition of the mixed solvent significantly affected the overall performance of CDA membranes, and the release rates of drugs were related to Δdelta and the intrinsic viscosity of CDA.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Gabriella E. Ravin, E. Curotto
Summary: We have developed a systematic approach to optimize the training set sizes for neural networks in fitting ab initio potential energy surfaces. Using this approach, we have constructed several spectroscopic quality potential energy surfaces for [Li(H2)n]+, n = 1 - 9. The ground state properties have been computed for all the systems and selected states.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Guohua Xu, Lei Xu, Feng Zhang, Chunling Yu, Yu Song
Summary: NiS1.03@Ni7S6/carbon composite was successfully prepared using corn stalk as a carbon source via a simple adsorption-sulphurization process. The composite exhibited a specific capacitance of 1554.6 F/g at 1 A/g as a supercapacitor electrode, with a capacitance retention rate of 80.4% after 5000 cycles. Furthermore, the NiS1.03@Ni7S6/carbon//AC asymmetric supercapacitor showed a high energy density of 41.2 Wh kg-1 at a power density of 750 W kg-1, and excellent cycling stability with 86.8% capacitance retention after 10,000 cycles.
CHEMICAL PHYSICS LETTERS
(2024)