Article
Energy & Fuels
Ke Hu, Volker Herdegen, Helmut Mischo
Summary: This study measured and modeled the adsorption behavior of CO2 in shale formations, providing baseline values for carbon sequestration planning. The experimental program involved extracting extractable components from shale using supercritical CO2. The results showed that the total organic carbon content of the shale was the primary factor determining CO2 adsorption and provided useful knowledge for future gas extraction and sequestration projects.
Article
Chemistry, Multidisciplinary
R. Guo, Y. -S Tseng, I. Retita, G. Bahmanrokh, B. Arkhurst, S. L. I. Chan
Summary: This study investigated the reversible hydrogen storage of graphitic carbon nitride (g-C3N4) nanotubes at room temperature, and compared it with multiwalled carbon nanotubes (MWCNT), bulk g-C3N4, and g-C3N4 nanosheets. The g-C3N4 nanotubes exhibited a higher room temperature hydrogen storage capacity (0.78 wt%) compared to MWCNT (0.46 wt%), bulk g-C3N4 (0.51 wt%), and g-C3N4 nanosheets (0.73 wt%), despite the highest specific surface area of g-C3N4 nanosheets (161 m2/g). Temperature programming desorption (TPD) analysis revealed that chemisorption contributed to the high storage capacity of g-C3N4 nanotubes.
MATERIALS TODAY CHEMISTRY
(2023)
Article
Engineering, Environmental
Maryna Vorokhta, Muhammad Irfan Maulana Kusdhany, Dominik Voros, Masamichi Nishihara, Kazunari Sasaki, Stephen Matthew Lyth
Summary: This work investigates the impact of nitrogen doping on the porous structure and CO2 adsorption properties of carbon foams. Different carbon foams are prepared with varying nitrogen contents using different amino alcohols. The results show that nitrogen species and ultra-micropores contribute positively to CO2 uptake, and the nitrogen-doped carbon foam displays higher CO2 adsorption than the undoped carbon foam reference.
CHEMICAL ENGINEERING JOURNAL
(2023)
Article
Chemistry, Physical
Saurabh Mishra, Nitin Luhadiya, S. I. Kundalwal
Summary: This study investigates the adsorption and desorption behavior of hydrogen on polycrystalline carbon nanotubes (PCNTs) using molecular dynamics simulations. The results reveal that PCNTs with a moderate grain size exhibit stable and high-capacity hydrogen storage at both 77K and 300K, especially when functionalized with Li adatoms.
Article
Green & Sustainable Science & Technology
M. Vorokhta, J. Novakova, M. Dopita, I. Khalakhan, V. Kopecky, M. Svabova
Summary: This study demonstrates that the microporosity of three-dimensionally ordered micromesoporous carbon (3DOmm) can be increased by physical activation, leading to improved CO2 capture performance. The activated 3DOmm carbon exhibits a highly porous amorphous structure with increased micropore and mesopore volumes and a higher specific surface area. Furthermore, the activated 3DOmm carbon shows excellent CO2 adsorption performance over a wide pressure range, with fast kinetics and high selectivity for CO2 over N2.
MATERIALS TODAY SUSTAINABILITY
(2023)
Article
Energy & Fuels
Zhongqi Mu, Zhengfu Ning, Chunyu Ren
Summary: This study proposed two composite models for shale gas adsorption which showed better fitting effects at low pressures. The research also revealed that filling of micropores hardly occurs in the competition of two adsorption modes, and changes in adsorption heat and entropy depend on this competition.
JOURNAL OF PETROLEUM SCIENCE AND ENGINEERING
(2022)
Article
Engineering, Chemical
Flor R. Siperstein, Carlos Avendano, Jordan J. Ortiz, Alejandro Gil-Villegas
Summary: Analytic expressions for isosteric heats of adsorption are derived for commonly used isotherm models and a two-dimensional molecular equation of state based on the SAFT-VR approach. The predicted isosteric heat of adsorption exhibits strong variations in regions where experimental data is insufficient.
Article
Green & Sustainable Science & Technology
Kang Hun Kim, Moon Hyeon Kim
Summary: This study investigated the single-component adsorption of CO2, CO, N-2, and H-2 using different adsorbents. The results showed that the surface features and molecular properties of the adsorbents have a significant impact on the adsorption process, and the selectivity of CO2 varies with different adsorbents.
Article
Nanoscience & Nanotechnology
Haoli Zhou, Christopher Rayer, Ariana R. Antonangelo, Natasha Hawkins, Mariolino Carta
Summary: In this study, a series of hyper-cross-linked polymers of intrinsic microporosity (PIMs) with high CO2 uptake and good selectivity were designed, synthesized, and characterized. The functionalization of the starting hydrocarbon polymers led to improved adsorption selectivity towards CO2. The insertion of functional groups resulted in a decrease in porosity but an increase in CO2 uptake and selectivity. The findings have significant implications for carbon capture and biogas upgrading.
ACS APPLIED MATERIALS & INTERFACES
(2022)
Article
Energy & Fuels
Dameng Liu, Zhuo Zou, Yidong Cai, Yongkai Qiu, Yingfang Zhou, Shan He
Summary: Understanding the gas sorption behavior of coals, different adsorption models, and the interaction between pore surface and CH4 molecules at different relative pressures are crucial for enhancing coalbed methane recovery. The isosteric heat and ultimate heat of CH4 adsorption in various rank coals were analyzed, showing a positive correlation with micropore surface area. This research may provide insights for the process of CH4 adsorption in coals.
JOURNAL OF NATURAL GAS SCIENCE AND ENGINEERING
(2021)
Article
Thermodynamics
Bo Han, Anutosh Chakraborty
Summary: Metal organic frameworks (MOFs) are promising materials for achieving cooling, heating, and water desalination with zero or negligible carbon footprint. This article investigates the water adsorption and desorption characteristics of different functional group-assisted MOFs in the adsorption heat transformation (A-HT) process, and evaluates their performance in terms of cooling, heating, and desalination capacities.
INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER
(2022)
Article
Chemistry, Inorganic & Nuclear
Suleiman Gani Musa, Zulkifli Merican Aljunid Merican, Abdurrashid Haruna
Summary: This study reports the impregnation of PW11 nanoclusters into HKUST-1 to investigate the adsorption properties of CO2. The results show that the introduction of PW11 enhances the affinity of HKUST-1 for CO2, improving its adsorption performance.
JOURNAL OF SOLID STATE CHEMISTRY
(2022)
Article
Engineering, Environmental
Rafay Ahmed, Guijian Liu, Balal Yousaf, Abdul Rehman, Mehr Ahmed Mujtaba Munir, Samina Irshad, Muhammad Saqib Rashid, Ayesha Imtiyaz Cheema
Summary: Nitrogen-doped carbonaceous adsorbents with high ultra-microporous structure were successfully synthesized in this study, showing the highest CO2 adsorption value at 700 degrees C due to the synergistic effect of nitrogen, high specific surface area, and micropore volume. The heterogeneous nature of the adsorbent, along with a strong interaction between the adsorbent and adsorbate, contributed to the high CO2 uptake efficiency.
JOURNAL OF ENVIRONMENTAL CHEMICAL ENGINEERING
(2021)
Article
Chemistry, Physical
Paloma M. Frias-Urena, Maximiliano Barcena-Soto, Eulogio Orozco-Guareno, Alberto Gutierrez-Becerra, Josue D. Mota-Morales, Karina Chavez, Victor Soto, Jose A. Rivera-Mayorga, Jose I. Escalante-Vazquez, Sergio Gomez-Salazar
Summary: The stoichiometry of hexacyanoferrate materials affects their porosity properties and CO2 capture applications. Varying amounts of Co ions and oxidation states of transition metals affect the structures of mesoporous K or Na-cobalt hexacyanoferrates (CoHCFs) and CO2 removal. The results demonstrate that CoHCFs have practical implications in CO2 capture and flue gas separations.
Article
Thermodynamics
Zheng Gao, Bobo Li, Jianhua Li, Lidan Jia, Zhonghui Wang
Summary: This study analyzed the effects of temperature and physical parameters on adsorption capacity in the Lower Cambrian Niutitang Formation shale in northern Guizhou Province, China. A new adsorption model with two physical meaning parameters was constructed and validated. The study also calculated the isosteric enthalpy of adsorption in the shale and discussed the factors affecting it. The results showed that the isosteric enthalpy decreased with temperature increase and increased with an increase of TOC. A new method to predict adsorption isotherms at different temperature conditions was provided, yielding better prediction results. This study provided new insights into the thermodynamic characteristics of shale adsorption.
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)