Article
Chemistry, Physical
Quang K. Loi, Toshihide Horikawa, D. D. Do, D. Nicholson
Summary: Experimental isotherms for argon and nitrogen adsorption on two non-graphitized carbon substrates, Carbopack B and Cabot BP280, do not obey Henry's Law in the accessible pressure range. The adsorbate density at the bulk coexistence pressure for Cabot BP280 is lower than Carbopack B, which is slightly lower than Carbopack F, indicating a long-range effect of surface structure on the accumulation of higher layers in non-graphitized carbon blacks.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Chemistry, Applied
Quang K. Loi, Krittamet Phothong, D. D. Do, D. Nicholson
Summary: The new wedge model, based on TEM micrographs and experimental data, reveals the gas adsorption process on graphitized thermal carbon black. The overlapping interactions in wedge-shaped spaces and at the crystallite junctions enhance the interaction energy of the adsorbate molecules, facilitating molecular clustering and condensate formation. The experimental results show a better match with the simulation results based on the wedge model compared to the homogeneous planar graphite model.
MICROPOROUS AND MESOPOROUS MATERIALS
(2021)
Article
Energy & Fuels
Zhenyang Wang, Yuanping Cheng, Gang Wang, Guanhua Ni, Liang Wang
Summary: This study utilized low pressure argon adsorption and low pressure nitrogen adsorption to analyze the pore parameters of coal with different metamorphism. The results showed that LP-ArGA has advantages in pore analysis and can accurately characterize the pore characteristics of coal.
Article
Energy & Fuels
Hamid Sharifigaliuk, Syed Mohammad Mahmood, Reza Rezaee, Funsho Ayobami Afolabi, Izhar Ul Haq
Summary: The pore characteristics of shale and clay samples were analyzed, and the effect of shale particle size on methane sorption capacity and diffusion was investigated.
Article
Chemistry, Physical
Deng Linxin, Li Song
Summary: The three-dimensional structure material with a novel hollow-basket spheral cumulate structure demonstrated good thermal stability, high nitrogen adsorption capacity, and significant methane adsorption ability under specific pressure conditions.
JOURNAL OF MOLECULAR STRUCTURE
(2021)
Article
Engineering, Environmental
Kian Karimi, Shohreh Fatemi
Summary: The study focused on designing and simulating a pressure swing adsorption (PSA) process to purify nitrogen and capture methane simultaneously, achieving a nitrogen purity of up to 95% and methane enrichment of up to 40%. This economic process shows great potential for commercial applications and environmental benefits.
JOURNAL OF ENVIRONMENTAL CHEMICAL ENGINEERING
(2021)
Article
Thermodynamics
Hongguang Guo, Yujie Zhang, Yiwen Zhang, Xingfeng Li, Zhigang Li, Weiguo Liang, Zaixing Huang, Michael Urynowicz, Muhammad Ishtiaq Ali
Summary: The study presents a new approach of enhancing coalbed methane production by microbial degradation based on Sc-CO2 extraction. Results showed that Sc-CO2 plays a critical role in improving methane yields, forming more functional groups, and increasing coal bioavailability. This study proves the feasibility of enhancing CBM via microbial degradation with Sc-CO2 extraction.
Article
Energy & Fuels
Zhenyang Wang, Gang Wang, Congmeng Hao, Biao Hu, Yuanping Cheng, Zhen Liu, Guansheng Qi
Summary: This study analyzed multifractal characteristics and their effects on gas adsorption/desorption. The results showed that metamorphism and tectonism affected gas adsorption/desorption by changing the coal pore structure. Multifractal parameters have a significant impact on gas adsorption/desorption capacity overall.
Article
Engineering, Environmental
Chenghui Zhang, Yongwei Chen, Houxiao Wu, Huilin Li, Xinyuan Li, Shi Tu, Zhiwei Qiao, Dongli An, Qibin Xia
Summary: Efficient separation of diluted methane (CH4) from nitrogen (N-2) is essential for both environmental and economic reasons. This study presents a mechanosynthesis method to rapid and sustainable synthesis of a cobalt-based metal-organic framework (Co(AIP)(BPY)(0.5)) for adsorption separation of CH4/N-2 mixture. The synthesized material showed high porosity and demonstrated excellent selectivity for CH4 over N-2, making it suitable for efficient separation of CH4/N-2 mixture.
CHEMICAL ENGINEERING JOURNAL
(2022)
Article
Energy & Fuels
Liu Cao, Jia Tianrang, Zhong Fuping, Wei Guoying
Summary: The Gibbs discarded amount is responsible for the negative adsorption phenomenon in physical adsorbents, and a piecewise method has been developed to correct errors caused by the Gibbs discarded amount, resulting in more practical estimates of adsorbed phase density. This method may reduce both the experimental and computational effort required for the determination of absolute sorption isotherms.
Article
Chemistry, Inorganic & Nuclear
Li-Min Zhu, Wen-Liang Li, Tian-Ran Li, Lin-Ping Shi, Li-Ting Li, Zhao-Quan Yao, Hong-Liang Huang, Jiong-Peng Zhao, Fu-Chen Liu
Summary: In this work, a multi-component MOF with a pillar-layered structure was reported. The MOF exhibited excellent separation ability for methane and nitrogen due to its moderate pore size and unique chloride decorated surface of channels. This study provides a new perspective for capturing methane from coal-mine gas to recover fuel and reduce greenhouse gas emissions.
INORGANIC CHEMISTRY FRONTIERS
(2023)
Article
Engineering, Chemical
Mahsa Vosoughi, Hafez Maghsoudi
Summary: Barium exchanged ETS-4, specifically Ba-RPZ, shows promising performance in nitrogen separation from methane due to its size-selectivity and thermal stability. This study investigates the adsorption properties and selectivities of Ba-ETS-4 adsorbents (Ba-RPZ and Ba-HFZ) towards nitrogen and methane at different temperatures. The introduction of chlorine halogen in Ba-RPZ framework improves the selectivities, while Ba-HFZ demonstrates acceptable selectivities at 375°C activation temperature.
SEPARATION AND PURIFICATION TECHNOLOGY
(2022)
Article
Energy & Fuels
Ming-yi Chen, Shuo Wang, Xue-jie Zhang, Liang Wang, Xiao-yun Chen, Qing-he Niu, Shuai-kui Li
Summary: This study simulated the methane adsorption performances of three coal samples from Shanxi Province, China, under different temperature and gas pressure conditions. The results show that temperature has a significant impact on the methane adsorption capacity of coal.
Article
Engineering, Chemical
Fuqiang Chen, Jiawei Wang, Lidong Guo, Xinlei Huang, Zhiguo Zhang, Qiwei Yang, Yiwen Yang, Qilong Ren, Zongbi Bao
Summary: This study reports a gallate-based metal-organic framework adsorbent with high CO2 adsorption uptake and selectivity. The adsorbent shows excellent performance in separating flue gas and natural gas, and exhibits robust structure and stability.
SEPARATION AND PURIFICATION TECHNOLOGY
(2022)
Article
Chemistry, Multidisciplinary
Keivin Potier, Kristina Ariskina, Amael Obliger, Jean-Marc Leyssale
Summary: Neglected for a long time, the adsorption-induced deformations of the matrix in microporous carbons have been shown to have significant effects on sorption isotherms and diffusion coefficients. In this study, a 3D-connected mature kerogen model is used to investigate the behavior of aromatic microporous carbon in both chemical and mechanical equilibrium with argon. It is found that neglecting matrix internal deformations and swelling can lead to underestimations of the sorption loadings and self-diffusivities.
Article
Chemistry, Physical
Sergey Yu. Ketkov, Sheng-Yuan Tzeng, Elena A. Rychagova, Anton N. Lukoyanov, Wen-Bih Tzeng
Summary: Metallocenes, including methylcobaltocene, play important roles in various fields of chemistry. The ionization energy and vibrational structure of (Cp ')(Cp)Co can be influenced by introducing methyl substituents. The mass-analyzed threshold ionization spectrum and DFT calculations provide accurate information about the properties and transformations of (Cp ')(Cp)Co.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Review
Chemistry, Physical
Qifeng Mu, Jian Hu
Summary: Polymer mechanochemistry has experienced a renaissance due to the rapid development of mechanophores and principles governing mechanochemical transduction or material strengthening. It has not only provided fundamental guidelines for converting mechanical energy into chemical output, but also found applications in engineering and smart devices.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Da Hye Yang, Francesco Ricci, Fredrik L. Nordstrom, Na Li
Summary: Through systematic evaluation of the oiling-out behavior of procaine, we identified both stable and metastable liquid-liquid phase separation, and established phase diagrams to assist in rational selection of crystallization strategies.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Vikki Anand Varma, Simmie Jaglan, Mohd Yasir Khan, Sujin B. Babu
Summary: Designing engineering structures like nanocages, shells, and containers through self-assembly of colloids is a challenging problem. This work proposes a simple model for the subunit, which leads to the formation of monodispersed spherical cages or containers. The model with only one control parameter can be used to design cages with the desired radius.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Hainan Jiang, Yaolong He, Xiaolin Li, Zhiyao Jin, Huijie Yu, Dawei Li
Summary: The cycling lifespan and coulombic efficiency of lithium-ion batteries are crucial for high C-rate applications. The Li-ion concentration plays a crucial role in determining the mechanical integrity and structural stability of electrodes. This study focuses on graphite as the working electrode and establishes an experimental system to investigate the mechanical properties of composite graphite electrode at different C-rates. Considering the effect of Li-ion concentration in stress analysis is found to be significant.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Zhiye Wang, Yunchuan Li, Mingjun Sun
Summary: This study investigates the influence of intramolecular pi-pi interactions on the electronic transport capabilities of molecules. By designing and analyzing three pi-conjugated molecules, the researchers observe that different pi-conjugated structures have varying effects on electron transport. The findings provide a theoretical foundation for designing single-molecule electronic devices with multiple electron channels based on intramolecular pi-pi interactions.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Yuandong Xu, Haoyang Feng, Chaoyang Dong, Yuqing Yang, Meng Zhou, Yajun Wei, Hui Guo, Yaqing Wei, Jishan Su, Yingying Ben, Xia Zhang
Summary: Hollow MoS2 cubes and spheres were successfully synthesized using a one-step hydrothermal method with the hard template method. The hollow MoS2 cubes exhibited higher specific capacitance and energy density compared to the hollow MoS2 spheres. The symmetrical supercapacitors assembled with these hollow structures showed good performance and high capacity retention after multiple cycles. These findings suggest that controlling the pore structure and surface characteristics of MoS2 is crucial for enhancing its electrochemical properties.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Ainhoa Oliden-Sanchez, Rebeca Sola-Llano, Joaquin Perez-Pariente, Luis Gomez-Hortiguela, Virginia Martinez-Martinez
Summary: The combination of photoactive molecules and inorganic structures is important for the development of advanced materials in optics. In this study, bulky dyes were successfully encapsulated in a zeolitic framework, resulting in emission throughout the visible spectrum.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Miaomiao Zhang, Cunyuan Pei, Qiqi Xiang, Lintao Liu, Zhongxu Dai, Huijuan Ma, Shibing Ni
Summary: The design of a solid electrolyte interphase (SEI) plays a crucial role in improving the electrochemical performance of anode materials. In this study, lithium difluoro(oxalate)borate (LiDFOB) is used as an electrolyte additive to form a protective SEI film on Li3VO4 (LVO) anodes. The addition of LiDFOB results in a dense, uniform, stable, and LiF-richer SEI, which enhances the Li-ion storage kinetics. The generated SEI also prevents further decomposition of the electrolyte and maintains the morphology of LVO anodes during charge/discharge processes. This work demonstrates the effectiveness of LiDFOB as a multi-functional additive for LiPF6 electrolytes and provides insights into SEI construction for high-performance LVO anodes.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
B. V. Andryushechkin, T. V. Pavlova, V. M. Shevlyuga
Summary: The atomic structure of the Ag(111)-p(4 x 4)-O phase was reexamined and two phases with the same periodicity were discovered. It was demonstrated that the accepted Ag6 model is incompatible with high-resolution oxygen-sensitive STM images.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
S. L. Romo-Avila, D. Marquez-Ruiz, R. A. Guirado-Lopez
Summary: In this study, we used density functional theory (DFT) calculations to investigate the interaction between model graphene oxide (GO) nanostructures and chlorine monoxide ClO. We aimed to understand the role of this highly oxidizing species in breaking C-C bonds and forming significant holes on GO sheets. Our results showed that C-C bonds in a single graphene oxide sheet can be broken through a simple mechanism involving the dissociation of two chemically attached ClO molecules. The formation of carbonyl groups and holes on the GO surface was also observed. This study provides important insights into the degradation of carbon nanotubes and the stability of GO during the myeloperoxidase (MPO) catalytic cycle.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Alberto Garcia-Fernandez, Birgit Kammlander, Stefania Riva, Hakan Rensmo, Ute B. Cappel
Summary: In this study, the X-ray stability of five different lead halide perovskite compositions (MAPbI3, MAPbCl3, MAPbBr3, FAPbBr3, CsPbBr3) was investigated using photoelectron spectroscopy. Different degradation mechanisms and resistance to X-ray were observed depending on the crystal composition. Overall, perovskite compositions based on the MA+ cation were found to be less stable than those based on FA+ or Cs+. Metallic lead formation was most easily observed in the chloride perovskite, followed by bromide, and very little in MAPbI3. Multiple degradation processes were identified for the bromide compositions, including ion migration, formation of volatile and solid products, as well as metallic lead. CsBr was formed as a solid degradation product on the surface of CsPbBr3.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Timofei Rostilov, Vadim Ziborov, Alexander Dolgoborodov, Mikhail Kuskov
Summary: The shock-loading behavior of nanomaterials is investigated in this study. It is found that shock compaction waves exhibit a distinct two-step structure, with the formation of faster precursor waves that travel ahead of the main compaction waves. The complexity of the shock Hugoniot curve of the tested nanomaterial is described, and the effect of initial porosity on the compressed states is demonstrated.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Sergey S. Nikitin, Alexander D. Koryakov, Elizaveta A. Antipinskaya, Alexey A. Markov, Mikhail V. Patrakeev
Summary: The stability of La1/3Sr2/3Fe1-xMnxO3-delta, a perovskite-type oxide, under reducing conditions is dependent on the manganese content. Increasing the manganese content leads to a decrease in stability. The behavior of iron and manganese in the oxide shows distinct differences, which can be attributed to the difference in the enthalpy of oxidation reactions. Additionally, the change in the La/Sr ratio affects the concentration of iron and manganese ions.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Mosayeb Naseri, Shirin Amirian, Mehrdad Faraji, Mohammad Abdur Rashid, Maicon Pierre Lourenco, Venkataraman Thangadurai, D. R. Salahub
Summary: Inspired by the successful transfer of freestanding ultrathin films of SrTiO3 and BiFeO3, this study assessed the structural stability and investigated the electronic, optical, and thermoelectric properties of a group of two-dimensional perovskite-type materials called perovskenes. The findings revealed that these materials are wide bandgap semiconductors with potential application in UV shielding. Moreover, they exhibit better electrical and thermal conductivity at high temperatures, enabling efficient power generation in thermoelectric devices.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)