Article
Chemistry, Physical
Saber Gueddida, Sebastien Lebegue, Andreea Pasc, Anthony Dufour, Michael Badawi
Summary: This study investigated the adsorption of key phenolic molecules on various metal nanoparticles supported on amorphous silica using periodic spin polarized density functional theory (DFT). The results suggested that Ni nanoparticles exhibited the strongest interaction with oxygenated compounds. Furthermore, the adsorption of oxygenated compounds was found to be unaffected by the presence of inhibiting molecules on Fe, Co, and Ni catalysts.
APPLIED SURFACE SCIENCE
(2021)
Article
Environmental Sciences
Bingqing Wang, Baohua An, Zhi Su, Laicai Li, Yong Liu
Summary: The study investigated the efficiency and products of nitrate or nitrite reduction by CO2 center dot- radical, proposing a novel strategy for rapid reduction of nitrate into N-2 with high efficiency and selectivity using CO2 center dot- radical.
Article
Nanoscience & Nanotechnology
Hua Ning, Junlong Deng, Zhipeng Meng, Xingyu Zhou, Zhiqiang Lan, Jin Guo
Summary: The Mg17Al12-BaO composite synthesized via mechanical milling shows superior hydrogen storage performance, with BaO decreasing the enthalpy of hydrogenation of Mg17Al12 and lowering the hydrogen absorption/desorption temperature. Density functional theory calculations demonstrate that BaO improves adsorption energy and dissociation barrier of hydrogen on the Mg17Al12(110) surface.
ACS APPLIED MATERIALS & INTERFACES
(2021)
Article
Chemistry, Physical
P. Bechthold, V Orazi, A. Juan, J. M. Marchetti
Summary: Using Density Functional Theory with Van der Waals corrections, the adsorption of formic acid on CaO (001) was investigated. Two possible adsorption sites were found with similar structural and bonding behavior. The oxygen atoms in formic acid experienced a significant charge decrease during the adsorption process.
APPLIED SURFACE SCIENCE
(2022)
Article
Chemistry, Multidisciplinary
Chao Cai, Kang Liu, Yuanmin Zhu, Pengcheng Li, Qiyou Wang, Bao Liu, Shanyong Chen, Huangjingwei Li, Li Zhu, Hongmei Li, Junwei Fu, Yu Chen, Evangelina Pensa, Junhua Hu, Ying-Rui Lu, Ting-Shan Chan, Emiliano Cortes, Min Liu
Summary: This study investigates the performance of ruthenium-based catalysts in the alkaline hydrogen evolution reaction and demonstrates the advantages of optimizing the metal-H binding energy of active sites through alloy design and structure control. The researchers successfully prepared RuCo alloy nanosheets and confirmed their enhanced HER activity under alkaline conditions through a series of tests.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2022)
Article
Physics, Applied
Yuhua Wei, Feng Gao, Jiguang Du, Gang Jiang
Summary: The study shows that the Li functionalized B4N monolayer can strongly bond with hydrogen molecules, achieving high-density hydrogen storage, and has great potential.
JOURNAL OF PHYSICS D-APPLIED PHYSICS
(2021)
Article
Energy & Fuels
Chan Hyun Lee, Min Kyeong Kim, Seung-hoon Kim, Seong Wan Choi, Hyun Wook Kim, Jungho Jae, Hyuntae Sohn, Sun Hee Choi, Sung Pil Yoon, Ki Bong Lee, Hyung Chul Ham
Summary: In this study, rhenium-doped Pt/SiO2 catalysts were synthesized and it was found that the activity of bimetallic Pt-Re catalysts for the aqueous phase reforming of xylose strongly depends on the level of rhenium dopant. Additionally, reducing the catalyst at higher temperature can enhance hydrogen selectivity and reaction rate.
INTERNATIONAL JOURNAL OF ENERGY RESEARCH
(2022)
Article
Chemistry, Physical
Zhitong Xu, Yongxin Wang, Yang Li, Jinglu Yan, Huanpeng Liu
Summary: The hydrogen adsorption behavior of cup-stacked carbon nanotubes decorated with platinum atoms at different positions of the conical graphene layer was investigated. The optimization results showed that the inside lower edge position had the best hydrogen adsorption parameters. The hydrogen adsorption at this position exhibited larger adsorption energy and bond length compared to other positions, and the platinum atom at this position had a significant polarization effect on the adsorbed hydrogen molecules.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2022)
Article
Chemistry, Physical
Dong Liu, Zhiheng Li, Chongchong Wu, Linhua Song, PingPing Wu, Mengfei Li, Chen Wang, Zhuowu Men, Zifeng Yan, Ian D. Gates
Summary: The use of MoSx catalyst can effectively enhance the co-HDO reaction by promoting oxygen transfer, leading to bio-fuels with reduced oxygen content and high combustion heat.
APPLIED CATALYSIS B-ENVIRONMENTAL
(2021)
Article
Chemistry, Physical
Xincheng Tang, Jiaqi Li, Zhenchang Fang, Xinyu Dong, Chunhua Sun, Xinqi Qiao, Xinling Li
Summary: Modeling of a bimetallic catalyst surface and conducting DFT calculations have improved the adsorption performance of the catalyst and optimized the catalytic performance of methanol steam reforming, while reducing carbon deposition. These findings provide important theoretical guidance for the design of efficient Cu-Ni alloy catalysts in the future.
APPLIED SURFACE SCIENCE
(2022)
Article
Chemistry, Physical
Ahmet Kose, M. Ferdi Fellah
Summary: This study investigates the adsorption of hydrogen molecule on Pt modified carbon nanocone structures using density functional method. The Pt atom is modified through doping and decorating on the structures at various inclination angles. The interactions of hydrogen molecule at different sites on these modified structures are explored. The results suggest that CNCs modified with Pt atom can be a promising hydrogen storage material under ambient conditions.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2023)
Article
Engineering, Chemical
Jiaying Xing, Chunbo Wang, Yulin Huang, Shaoyang Zhang, Shuang Yue, Yue Zhang, Yonghua Li
Summary: Cu-based oxides are a promising SCR catalyst for NOx reduction, but their application is limited by irreversible deactivation caused by arsenic. This study investigates the adsorption of arsenic on Cu/y-Al2O3 SCR catalyst and provides insights for enhancing its arsenic resistance.
CHEMICAL ENGINEERING SCIENCE
(2022)
Article
Chemistry, Multidisciplinary
Seyedeh Nasim Rahnama, Mehran Aghaie, Maziar Noei, Hossein Aghaie
Summary: The study investigated the catalytic effect of organometallic compounds with transition metals on the methanol-oxygen fuel cell reaction rate using theoretical calculations. Results showed that ScC5H5 exhibited higher reactivity and stronger adsorption of O-2 and CH3OH, indicating greater efficiency in catalyzing the fuel cell.
ARABIAN JOURNAL OF CHEMISTRY
(2021)
Article
Chemistry, Multidisciplinary
P. Bechthold, J. Juan, A. Juan, J. M. Marchetti
Summary: The adsorption of ethyl formate on the CaO (001) surface has been analyzed using DFT with Van der Waals corrections. The study reveals a possible adsorption site with a high adsorption energy, and the molecular structure of ethyl formate undergoes stabilization upon adsorption.
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
(2024)
Article
Engineering, Environmental
Jiayan Wu, Quanyun Ye, Pingxiao Wu, Shanrong Xu, Yanjun Liu, Zubair Ahmed, Saeed Rehman, Nengwu Zhu
Summary: This study investigated the aggregation behaviors of polystyrene nanoplastics (PSNPs) in aqueous phase with different environmental factors. It was found that pH had little effect on the fate of individual PSNPs under natural aquatic conditions, while high ionic strength (IS) caused homoaggregation. The results also revealed that electrostatic interaction directly influenced the stability of PSNPs in aquatic environments.
CHEMICAL ENGINEERING JOURNAL
(2022)
Article
Chemistry, Physical
Hongxing Liang, Peng-Fei Liu, Min Xu, Haotong Li, Edouard Asselin
Summary: The researchers utilized density functional theory calculations to analyze the catalytic performance and stability of a series of two-dimensional single-atom MXene catalysts, and found that some of these catalysts exhibit electrocatalytic activity surpassing that of platinum and possess thermal stability.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
(2023)
Article
Chemistry, Physical
Shulin Liu, Xiang-Xi Ye, Chen Ming, Shuai Yan, Yanyan Jia, Huaican Chen, Pengfei Liu, Jifeng Li, Xingtai Zhou
Summary: The oxidation behavior of Ni-28W-6Cr-(0-0.190 wt%) Ce alloys at 850 degrees C was investigated. The addition of Ce significantly decreases the oxidation rate of the alloys and the thickness of the inner oxide scale. However, the decrease slows down when the Ce content reaches 0.190 wt% due to the formation of Ni-Ce phase. Ce is solid-soluted in the inner oxide and replaces Ni2+ to capture oxygen, inhibiting the formation of oxygen vacancies and oxygen diffusion.
JOURNAL OF ALLOYS AND COMPOUNDS
(2023)
Article
Chemistry, Multidisciplinary
Mengmin Wang, Yijun Zhang, Yang Zhang, Wenxin Ning, Peng Fei Liu
Summary: In this study, a MOF-based derived bimetallic NiCu0.2 co-catalyst was loaded on NH2-MIL-125(Ti) in order to facilitate the transport and separation of photocatalyst carriers. The resulting NiCu0.2/NH2-MIL-125 exhibited a photocatalytic activity of 161.4 μmol g(-1) h(-1) for hydrogen evolution, which is 12.6 times higher than that of Ni/NH2-MIL-125 and even slightly better than Pt/NH2-MIL-125. This work expands the development pathway of cost-effective and highly active bimetallic co-catalysts for photocatalytic H-2 evolution.
CHEMISTRY-AN ASIAN JOURNAL
(2023)
Article
Crystallography
Xiaojia Tang, Zhongyuan Du, Yufei Wang, Yimin Zhu, Cise Unluer, Pengfei Liu
Summary: This study aims to improve the dissolving properties of Mg(OH)(2) by modifying its crystal structure. Mg(OH)(2) crystals with a large diameter-to-height ratio (& AP;40) structure were synthesized via a glycine-assisted MgO hydration method. Compared to the control sample, the results show that glycine-assisted hydration significantly improves the apparent reaction rate constant of dissolution. The enhanced dissolving properties are mostly induced by the large and thin crystal grain structure, which disintegrates easily during the dissolution process, exposing more reactive sites.
CRYSTAL RESEARCH AND TECHNOLOGY
(2023)
Article
Chemistry, Physical
Zhiguo Xiao, Xue Wang, Zepeng Zhao, Zhen Wang, Lingling Gao, Yong Liu, Wenguang Zhou
Summary: This research investigated the conversion of biomass into essential compounds and analyzed the impact of catalyst characteristics on the process. Disrupting the stable ring structure proved to be a crucial challenge. The acidity and specific metal species were found to play a crucial role in directing catalytic pathways, providing valuable insights for sustainable chemical synthesis.
CATALYSIS COMMUNICATIONS
(2023)
Article
Engineering, Chemical
Qi Wang, Jing Yang, Yu Fan, Peng-Fei Liu
Summary: This study used density functional theory to reveal the removal mechanism of mercury from selenium cluster loaded activated carbon (AC). It was found that different Se-n (n = 8) cluster functionalized ACs have varying mercury adsorption performances. Se-6 and Se-8 cyclic clusters promote physical adsorption, while chain clusters primarily composed of Se-2 dimers and Se3 trimers can transform physical adsorption into chemisorption with superior adsorption performance. All selenium-functionalized AC surfaces have high affinity for Hg-O molecules, and the Se-2 and Se-3 cluster-functionalized AC surface shows superior performance for efficient sequestration of mercury.
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
(2023)
Article
Chemistry, Physical
Qikang Wu, Xiaobo Yang, Jing Yang, Pengfei Liu, Guixiang Ding, Zheng Chen, Guangfu Liao
Summary: In this study, carbon nanotubes supported Ru nanoparticles catalysts with different sizes were prepared using the combination of L-dopa self-polymerization oxidation reaction and different high temperature annealing. The optimized catalyst exhibited a very low overpotential and tafel slope, surpassing most recently reported Ru based catalyst. The study also revealed that small Ru nanoparticles with abundant active sites and specific surface structures contribute to their outstanding performance.
JOURNAL OF COLLOID AND INTERFACE SCIENCE
(2023)
Article
Physics, Applied
Jianbo Zhu, Liangjun Xie, Zhuoyang Ti, Jingyu Li, Muchun Guo, Xuemei Zhang, Peng-Fei Liu, Lingling Tao, Zihang Liu, Yongsheng Zhang, Jiehe Sui
Summary: In this study, a new strategy for tuning the lattice thermal conductivity (L) in isostructural half-Heusler compounds by adjusting the interaction strength between nested cations and the anionic framework is proposed. Through experiments and analysis, it is found that a synthesized 8-electron half-Heusler compound, MgCuSb, exhibits glass-like thermal conductivity despite common understanding for high L in 18-electron counterparts. The unusual suppressed phonon conduction in MgCuSb is attributed to native strong anharmonicity induced by atomic filling and a low-energy shearing vibration mode triggered by weak Mg-Cu bonding.
APPLIED PHYSICS REVIEWS
(2023)
Article
Materials Science, Multidisciplinary
Lan -Ting Shi, Jian-Guo Si, Akun Liang, Robin Turnbull, Peng-Fei Liu, Bao-Tian Wang
Summary: Inspired by the AV3Sb5 family, the topological and superconducting properties of bilayer kagome metal materials YT6Sn6 (T=V, Nb, Ta) were investigated using first-principles calculations. These materials exhibit stability, Z2 topological classification, and weak superconductivity. The predicted superconducting critical temperatures (Tc) for YV6Sn6, YNb6Sn6, and YTa6Sn6 are 0.65 K, 1.17 K, and 0.89 K, respectively. The coexistence of nontrivial topological properties and superconductivity in these bilayer kagome systems is significant for studying the relationship between different physical properties and designing new topological superconductors.
Article
Chemistry, Physical
Chun Fang Wen, Min Zhou, Xuefeng Wu, Yuanwei Liu, Fangxin Mao, Huai Qin Fu, Yingli Shi, Sheng Dai, Minghui Zhu, Shuang Yang, Hai Feng Wang, Peng Fei Liu, Hua Gui Yang
Summary: A Cu(ii)-benzene-1,3,5-tricarboxylate coordination polymer (Cu-BTC-CP) with asymmetric building units, synthesized by a water etching strategy, achieves highly selective electrochemical conversion of CO2 to ethylene. The catalyst shows an ethylene faradaic efficiency of 65.2 +/- 3% at a high current density of 350 mA cm(-2) in a flow cell. Operando X-ray absorption fine structure analysis reveals the reconstruction of the catalyst to low-coordinated copper under reaction conditions, which promotes CO2 conversion to ethylene.
JOURNAL OF MATERIALS CHEMISTRY A
(2023)
Article
Chemistry, Physical
Xinli Wang, Juping Xu, Peng-Fei Liu, Bao-Tian Wang, Wen Yin
Summary: Understanding the electronic properties of 2D semiconductor heterostructures is crucial for their application in photocatalyst and nano-electronic devices. In this study, we use first-principles calculations to systematically investigate the electronic properties of QL-Al2O3/MoSO heterostructures. We find that the evolution of band alignment, spatial charge distribution, and interface charge transfer is synergetic, and driven by the inner polarization electric field.
JOURNAL OF MATERIALS CHEMISTRY A
(2023)
Article
Chemistry, Multidisciplinary
Kuangwei Xiong, Ziqiang Cheng, Jianpeng Liu, Peng-Fei Liu, Zhenfa Zi
Summary: Motivated by the successful synthesis of Janus monolayers of transition metal dichalcogenides, the structural, electronic, optical, and transport properties of functionalized Janus MXenes were computationally investigated. The results showed that O-terminated Janus MXenes exhibited modest bandgaps, visible-light absorption, high carrier mobility, and promising oxidization capability. Moreover, their indirect-gap, spatially separated electron-hole pairs, and the difference in electron and hole mobilities could significantly limit the recombination of photoinduced electron-hole pairs. These findings suggest that functionalized Janus MXene monolayers are ideal materials for visible light-driven photocatalysis.
Article
Chemistry, Physical
Bingbing Chen, Jin Wang, Ningyu Ren, Pengfei Liu, Xingliang Li, Sanlong Wang, Wei Han, Zhao Zhu, Jingjing Liu, Qian Huang, Ying Zhao, Xiaodan Zhang
Summary: This study reports a method to passivate and separate charges on the surface of perovskite in order to enhance the power conversion efficiency and fill factor of perovskite/silicon tandem solar cells.
INTERDISCIPLINARY MATERIALS
(2023)
Article
Chemistry, Multidisciplinary
Qiaojing Xu, Biao Shi, Yucheng Li, Jingjing Liu, Yuxiang Li, Zetong Sunli, Pengfei Liu, Yubo Zhang, Cong Sun, Wei Han, Qian Huang, Dekun Zhang, Huizhi Ren, Xiaona Du, Ying Zhao, Xiaodan Zhang
Summary: A diffusible perovskite capping layer strategy is proposed to solve the issue of uneven crystallization in thermal evaporation and spin-coating hybrid sequential deposited perovskite, which is currently the most promising method to achieve high efficiency in commercially textured perovskite/silicon tandem solar cells.
ADVANCED MATERIALS
(2023)
Article
Materials Science, Multidisciplinary
Ziqiang Chen, Teng Xie, Peng-Fei Liu, Rui Xiong, Zhou Cui, Zihao Xu, Cuilian Wen, Bao-Tian Wang, Baisheng Sa
Summary: In this study, a new hydrogen-based electride superconductor Ca3H2 with distinct superconductivity at moderate pressures is discovered using density functional theory. The increase in superconducting critical temperature Tc of Ca3H2 with pressure is found, and the physical origin of this increase is revealed.
JOURNAL OF MATERIALS CHEMISTRY C
(2023)
Article
Engineering, Chemical
Qing Han, Mengqing Shi, Linkai Han, Di Liu, Mingwei Tong, Yuxin Xie, Zhonghua Xiang
Summary: Developing highly efficient bifunctional oxygen electrocatalysts is crucial for zinc-air flow batteries. Metal-organic frameworks (MOFs) and covalent organic polymers (COPs) have emerged as promising alternatives due to their designable and controllable atomic-level structures. However, their catalytic performances are limited by conductivity and catalytic activity. In this study, nanosheet FeNi-MOF and iron phthalocyanine rich COP hybrid materials are assembled through the pi-pi stacking effect to create highly efficient bifunctional electrocatalysts. The resulting catalyst exhibits superior catalytic performance and stability, making it a promising candidate for zinc-air flow batteries.
CHEMICAL ENGINEERING SCIENCE
(2024)
Article
Engineering, Chemical
Daria Grigorash, Dmytro Mihrin, Rene Wugt Larsen, Erling H. Stenby, Wei Yan
Summary: The article introduces a new approach to describe the cross-association between molecules, allowing for the simulation of weakly bound molecular complexes with different conformations in mixtures. By incorporating this approach into the equation of state, accurate predictions of vapor-liquid equilibrium and liquid-liquid equilibrium can be made. The new method is validated through experiments on alcohol and acid mixtures, with the results compared to experimental data, demonstrating its accuracy and reliability.
CHEMICAL ENGINEERING SCIENCE
(2024)
Article
Engineering, Chemical
Mohammed Al-Sharabi, Daniel Markl, Vincenzino Vivacqua, Prince Bawuah, Natalie Maclean, Andrew P. E. York, Axel Zeitler
Summary: This study used terahertz pulsed imaging to investigate the transport process of different solvents into ceramic catalytic materials. The results showed that the heating rate of the samples influenced the water transport rate, while the viscosity of 1-octanol slowed down its transport.
CHEMICAL ENGINEERING SCIENCE
(2024)
Article
Engineering, Chemical
Chukwunonso Anyaoku, Sati Bhattacharya, Rajarathinam Parthasarathy
Summary: This study aimed to enhance understanding of settling dynamics in viscoelastic fluids by developing a semi-empirical correlation and a dimensionless ratio, which accurately described the characteristics of settling suspensions.
CHEMICAL ENGINEERING SCIENCE
(2024)
Article
Engineering, Chemical
Antti I. Koponen, Janika Viitala, Atsushi Tanaka, Baranivignesh Prakash, Olli-Ville Laukkanen, Ari Jasberg
Summary: This study focuses on the development of foam application chemicals for the paper and board industry. The research explores the rheology of the polyvinyl alcohol foam used in the process. Measurements were conducted to determine the foam viscosity and slip flow. The results suggest that slip flow contributes significantly to the total flow rate, and the obtained viscosity and slip models provide a solid foundation for industrial processes.
CHEMICAL ENGINEERING SCIENCE
(2024)
Article
Engineering, Chemical
Dalei Sun, Jinghui Cai, Yating Yang, Zhiwu Liang
Summary: In this study, Fe-doped alpha-Bi2O3 catalysts with different Fe/Bi molar ratios were synthesized and utilized in the carbonylation of isobutyl amine with CO2. The results showed that Fe doping significantly enhanced the catalytic abilities of alpha-Bi2O3.
CHEMICAL ENGINEERING SCIENCE
(2024)
Article
Engineering, Chemical
Yuan Tian, Xinxin Wang, Yanrong Liu, Wenping Hu
Summary: This paper predicts the solubility of nitrogen gas in ionic liquids (ILs) using two quantitative structure-property relationship (QSPR) models. By combining machine learning methods and ionic fragments contribution method, the accuracy and reliability of the prediction models are improved.
CHEMICAL ENGINEERING SCIENCE
(2024)
Article
Engineering, Chemical
Liwang Wang, Wei Liu, Pan Yang, Yulong Chang, Xiaoxu Duan, Lingyu Xiao, Yaoming Hu, Jiwei Wu, Liang Ma, Hualin Wang
Summary: This study investigates the effective phase interfacial area (ae) of hydro-jet cyclones at different injection angles. The results show that a 45 degrees upward incidence angle yields the most favorable flow field characteristics for efficient mass transfer. The significant enhancement in ae of the hydro-jet cyclones offers the advantage of reducing equipment volume and cost savings.
CHEMICAL ENGINEERING SCIENCE
(2024)
Article
Engineering, Chemical
Chuanjun Wu, Jiangzhi Chen, Jiyue Sun, I-Ming Chou, Shenghua Mei, Juezhi Lin, Lei Jiang
Summary: In this study, the solubility of H2S hydrate in water was measured using Raman spectroscopy. The results showed that the solubility increases with temperature under certain equilibrium conditions, and the solubility also depends on pressure and temperature under different equilibrium conditions. A thermodynamic model based on the van der Waals-Platteeuw theory was developed to predict the solubility, demonstrating its accuracy.
CHEMICAL ENGINEERING SCIENCE
(2024)
Article
Engineering, Chemical
Lorenzo Brivio, Serena Meini, Mattia Sponchioni, Davide Moscatelli
Summary: This study investigates the influence of three main parameters and proposes a kinetic model to predict the optimal operating conditions for high yield of dimethyl terephthalate (DMT) in the chemical recycling process of polyethylene terephthalate (PET).
CHEMICAL ENGINEERING SCIENCE
(2024)
Article
Engineering, Chemical
Hongju Lin, Fanhui Liao, Yanchang Chu, Mingyu Xie, Lun Pan, Yuanyuan Wang, Lijian Leng, Donghai Xu, Le Yang, Gangfeng Ouyang
Summary: A honeycomb NiCo/C-Na catalyst with a micro-meso-macroporous structure has been fabricated and shown to have significantly higher catalytic activity for the decarboxylation of fatty acids. It also proves to be efficient in upgrading sludge HTL bio-crude, resulting in a biofuel with decreased viscosity and increased density.
CHEMICAL ENGINEERING SCIENCE
(2024)
Article
Engineering, Chemical
Xiaoxian Li, Rui Li, Min Lin, Mingde Yang, Yulong Wu
Summary: A series of coated non-noble metal porous carbon catalysts were synthesized and applied to the aqueous-phase deoxygenation of algal bio-oil. One of the catalysts showed excellent deoxygenation selectivity and catalytic activity at 250 degrees C. The catalyst exhibited good hydrothermal stability and the reaction mechanism was proposed based on product analysis and active site analysis.
CHEMICAL ENGINEERING SCIENCE
(2024)
Article
Engineering, Chemical
M. V. Chudakova, M. V. Popov, P. A. Korovchenko, E. O. Pentsak, A. R. Latypova, P. B. Kurmashov, A. A. Pimenov, E. A. Tsilimbaeva, I. S. Levin, A. G. Bannov, A. V. Kleymenov
Summary: A series of catalysts with different potassium contents were prepared using solution combustion synthesis and characterized using various techniques. The results showed that the potassium content affected the phase composition and texture of the catalysts. The addition of a small amount of potassium resulted in a change in particle size distribution, leading to higher hydrogen yield. The Ni-1%K2O/Al2O3 catalyst exhibited the highest hydrogen yield at temperatures of 675 and 750 degrees Celsius.
CHEMICAL ENGINEERING SCIENCE
(2024)
Article
Engineering, Chemical
Aliakbar Roosta, Nima Rezaei
Summary: In this study, we modified the electrolyte cubic plus association equation of state (e-CPA EoS) and integrated it with two electrical conductivity models to estimate the electrical conductivity of 11 monovalent electrolyte solutions in water. The modified e-CPA model demonstrated better performance and the hybridization with electrical conductivity models resulted in two predictive models for estimating the electrical conduction of dilute and concentrated electrolyte solutions. These predictive models showed relative average percentage deviations (AARD) of 11.15% and 13.87% over wide ranges of temperature and electrolyte concentration.
CHEMICAL ENGINEERING SCIENCE
(2024)
Article
Engineering, Chemical
Haoren Niu, Jianzheng Wang, Qingzhu Jia, Qiang Wang, Jin Zhao, Fangyou Yan
Summary: A study developed two quantitative structure-property relationship models for the complexation performance of alpha- and beta-cyclodextrins and validated their stability and predictive ability through internal and external validation. The models showed robustness and satisfactory performance, as demonstrated by the experimental results and model validations. These models can effectively predict the binding constants between cyclodextrins and various types of molecules, providing valuable tools for cyclodextrin design.
CHEMICAL ENGINEERING SCIENCE
(2024)
