Article
Chemistry, Physical
Xiang Xu, Yang Guo, Rui Shi, Hongyu Chen, Yankun Du, Baogen Liu, Zheng Zeng, Ziyu Yin, Liqing Li
Summary: The study prepared cork wine stoppers into VOCs adsorption materials through ammonia activation, showing good adsorption performance. The mechanism of hierarchical porous carbon in VOCs adsorption was analyzed using GCMC and DFT methods, providing important reference value for the preparation and application of cork biomass carbon.
APPLIED SURFACE SCIENCE
(2021)
Article
Materials Science, Multidisciplinary
Rui Shi, Hongyu Chen, Baogen Liu, Changkai Zhou, Wenji Pi, Zheng Zeng, Liqing Li
Summary: Low-energy consumption and facile activation methods are essential for synthesizing porous carbon fibers. In this study, sodium amide activation was used to synthesize polyacrylonitrile-based porous carbon fibers (ACFN-X) at temperatures ranging from 400 to 600 degrees C. The characterization of ACFN-X confirms the formation of a porous structure and nitrogen-oxygen-doped surface. Acetone was used as an adsorbate to investigate the adsorption performance, and the results showed positive adsorption cooperativity of ACFN-X towards acetone. Microstructures and nitrogen functional groups were found to play crucial roles in acetone adsorption, with nitrogen functional groups enhancing the adsorption capacity in micropores.
MATERIALS CHEMISTRY AND PHYSICS
(2022)
Article
Engineering, Environmental
Hongyu Chen, Yang Guo, Yankun Du, Xiang Xu, Changqing Su, Zheng Zeng, Liqing Li
Summary: The study examined the capture performance of CO2 molecules on M-doped functionalized-graphite surfaces with varying pore sizes using GCMC simulation and DFT. Results showed that surface functional groups and pore sizes play significant roles in CO2 adsorption behavior, with phosphorus-doped surfaces exhibiting the most prominent influence.
CHEMICAL ENGINEERING JOURNAL
(2021)
Article
Biochemistry & Molecular Biology
Supawan Inthawong, Atichat Wongkoblap, Worapot Intomya, Chaiyot Tangsathitkulchai
Summary: In this study, activated carbon derived from longan seeds and commercial activated carbon were compared for the adsorption of methane and carbon dioxide. The activated carbon from longan seeds showed a greater adsorption capacity due to its larger surface area and micropore volume. The degree of burn-off was found to enhance the adsorption of carbon dioxide, while the presence of hydroxyl groups on the carbon surfaces had opposite effects on the adsorption of carbon dioxide and methane. The findings of this study will contribute to advancements in gas separation technologies and provide insights for addressing climate change and greenhouse gas emissions.
Article
Engineering, Chemical
Jie Tian, Xiaoxiao Ding, Qiang Wang, Yatao Yang, Shuang Ma, Yaqin Hou, Zhanggen Huang, Lei Liu
Summary: Bio-based porous carbon nanosheets with nitrogen doping showed excellent CO2 capture performance at both low and medium pressure. The pore size and nitrogen functional groups played important roles in the adsorption process. Slit micropores were key factors for low-pressure adsorption, while narrow mesopores were beneficial structures for medium-pressure CO2 capture. Nitrogen doping improved the charge distribution on the carbon surface and enhanced the interaction with CO2, leading to enhanced adsorption and selectivity.
SEPARATION AND PURIFICATION TECHNOLOGY
(2022)
Article
Chemistry, Physical
Hao-Qiang Pang, Shen Li, Zeng-Yao Li
Summary: This paper investigates the performance of carbon aerogel as a hydrogen storage material through numerical simulation methods, analyzing the effects of particle diameter, density, temperature, pressure, and specific surface area on the adsorption capacity of carbon aerogel.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2021)
Article
Energy & Fuels
Qingchun Li, Wenjun Xu, Xin Liang, Baogen Liu, Qingding Wu, Zheng Zeng, Liqing Li, Xiancheng Ma
Summary: This study investigates the effects of different pore widths and M-doping (M = O, N, S, and alkali metal) on CO2 uptake using density functional theory and grand canonical Monte Carlo simulation. The results show that alkali metal doping in graphite surfaces with pore widths less than 0.6 nm significantly improves CO2 uptake and CO2/N-2 selectivity.
Article
Engineering, Environmental
Jiayou Liu, Xiaoxiang Huang, Linfeng Liu, Qianqian Nie, Zhongchao Tan, Hesheng Yu
Summary: This paper reports the mechanism behind NO removal using UiO-66-NH2, which includes photocatalytic oxidation and subsequent adsorption. The NO reaction pathway and degradation mechanisms are proposed based on experimental results and theoretical calculations. It is found that UiO-66-NH2 has high NO removal efficiency and performs better in an anhydrous environment.
JOURNAL OF ENVIRONMENTAL CHEMICAL ENGINEERING
(2022)
Article
Chemistry, Physical
Muaoer Fang, Kuan Wu, Xiancheng Ma, Xiaolong Yao, Yang Guo, Lingyun Yu, Qingding Wu, Zheng Zeng, Liqing Li
Summary: The effects of alkali metal doping on the adsorption of acetone and methanol on porous carbons were studied using simulation and theoretical calculations. The results showed that alkali metal doping significantly improved the adsorption capacity of methanol and acetone at low pressure. At high pressure, the adsorption capacity was mainly determined by the pore structure. Furthermore, alkali metal doping also enhanced the separation of methanol and acetone.
APPLIED SURFACE SCIENCE
(2022)
Article
Thermodynamics
Gautam, Satyabrata Sahoo
Summary: The current research focuses on characterizing and comparing the physiochemical properties of seven commercially available activated carbons (ACs) as adsorbents for CO2 capture. The study found that the selected ACs have high micro and ultra-micro porosity, making them suitable for post-combustion CO2 capture. The study also estimated important thermodynamic properties of adsorption and confirmed that the selected ACs are suitable for various gas sorption applications.
THERMAL SCIENCE AND ENGINEERING PROGRESS
(2022)
Article
Engineering, Chemical
Chaiyot Tangsathitkulchai, Suravit Naksusuk, Atichat Wongkoblap, Poomiwat Phadungbut, Prapassorn Borisut
Summary: The study investigated the equilibrium and kinetics of CO2 adsorption by coconut-shell activated carbon impregnated with sodium hydroxide at 273 K. The CO2 adsorption increased with NaOH loading and exhibited three distinctive regions. The results showed an empirical correlation between effective pore diffusivity, CO2 adsorption, and NaOH loading.
Article
Engineering, Environmental
Sanjit Gaikwad, Sangil Han
Summary: Metal-organic framework (MOF) UTSA-16 (Co) was shaped into pellets with binders of activated carbon (AC), silica, and 8% polyvinyl butyral (PVB)/ethanol solution. Increasing the percentage of UTSA-16 (Co) in the AC and silica pellets led to an increase in CO2 adsorption capacity and CO2/N2 selectivity. The stability of the pellets was tested by exposing them to SO2 and NO2, and the performance was further evaluated using AC composite pellets with UTSA-16 (Zn). The long-term stability of the pellet composites was examined through CO2 adsorption-desorption cycles, and the pellets were characterized using SEM, TGA, and the BET method.
JOURNAL OF ENVIRONMENTAL CHEMICAL ENGINEERING
(2023)
Article
Chemistry, Applied
Yuwei Jiang, Xiang Xu, Baogen Liu, Changkai Zhou, Huijun Wang, Jingting Qiu, Zheng Zeng, Yan Ge, Liqing Li
Summary: This study proposes a novel approach to synthesize porous carbon materials guided by molecular simulation, and successfully prepares porous carbon materials with excellent VOCs adsorption performance. The materials have large specific surface area and pore volume, and exhibit good VOCs adsorption performance at 25 degrees C.
MICROPOROUS AND MESOPOROUS MATERIALS
(2022)
Article
Thermodynamics
Gautam, Satyabrata Sahoo
Summary: The research focuses on characterizing and comparing seven commercially available activated carbons as adsorbents for CO2 capture, revealing their suitability for various gas sorption applications and providing valuable properties for actual system design.
THERMAL SCIENCE AND ENGINEERING PROGRESS
(2022)
Review
Environmental Studies
R. Maniarasu, Sushil Kumar Rathore, S. Murugan
Summary: This review article provides a comprehensive review of the utilization, production, and characterization of biomass-based activated carbon for CO2 adsorption, including utilization research, characterization research, and research on enhancing adsorption performance.
ENERGY & ENVIRONMENT
(2023)
Article
Chemistry, Physical
Thi Thu Ha Nguyen, Minh Cam Le, Zhong-Tao Jiang, Ngoc Ha Nguyen
ADSORPTION-JOURNAL OF THE INTERNATIONAL ADSORPTION SOCIETY
(2020)
Article
Chemistry, Physical
Nguyen Thi Thu Ha, Le Minh Cam, Ngo Hoang Lan, Nguyen Ngoc Ha
RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A
(2020)
Article
Chemistry, Physical
M. A. Volkova, I. A. Kuzmina, Pham Thi Lan, Nguyen Thi Thu Ha, V. A. Sharnin
RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A
(2020)
Article
Chemistry, Physical
Thi Thu Ha Nguyen, Minh Cam Le, Nguyen Ngoc Ha
Summary: Metal doping in g-C3N4 decreases ionization potential, increases electron affinity and Lewis acidity, and reduces band gap. Fe- and Ag-doped systems efficiently separate photo-generated electron-hole pairs, enhancing photocatalytic activity.
MOLECULAR SIMULATION
(2021)
Article
Biochemical Research Methods
Nguyen Ngoc Ha, Nguyen Thi Thu Ha, Le Minh Cam
Summary: A combination of algorithms and theories were used to study the activation process of CO2 over copper-based catalytic systems, revealing electron transfer as a key factor in C-O bond activation. Alkali metal doping significantly improves catalytic efficiency, with Cs showing the best performance.
JOURNAL OF MOLECULAR GRAPHICS & MODELLING
(2021)
Article
Biochemistry & Molecular Biology
Tatyana R. Usacheva, Vitaly A. Volynkin, Viktor T. Panyushkin, Dmitry A. Lindt, Thi Lan Pham, Thi Thu Ha Nguyen, Thi My Hanh Le, Diana A. Alister, Dzhovidon N. Kabirov, Natalya N. Kuranova, George A. Gamov, Roman A. Kushnir, Marco Biondi, Concetta Giancola, Valentin A. Sharnin
Summary: This research aims to investigate the complexation between beta-cyclodextrin and benzoic acid in various solvents, providing insights into the stability and Gibbs energy changes of the molecular complex formation. Quantum chemical calculations are utilized to analyze the interaction energy and structure of the complex, comparing the stability in different solvent mixtures. The thermodynamic parameters and solvation contributions of the molecular complexation are analyzed using a solvation-thermodynamic approach.
Article
Biochemical Research Methods
Nguyen Thi Thu Ha, Ha Thi Thao, Nguyen Ngoc Ha
Summary: This study investigated the adsorption process of carbon dioxide on Fe-MIL-88B-X derivatives using a combination of density functional theory and other methods. The results showed that carbon dioxide can interact with different active sites through chemisorption or physisorption. The presence of functional groups has a significant impact on the adsorption process.
JOURNAL OF MOLECULAR GRAPHICS & MODELLING
(2022)
Article
Materials Science, Multidisciplinary
J. K. H. Lai, T. T. Nguyen, N. N. Ha, N. H. Lan, H. K. Jun
Summary: This work analyzed the feasibility of using 'green' Ag- and Bi-based quantum dots (QDs) as sensitizers in quantum dot sensitized solar cells (QDSSCs) through theoretical and experimental approaches. The properties of different nanoclusters sensitizing the anatase-TiO2 (101) surface were investigated computationally, while the performance of the QDSSCs was validated experimentally. The results showed that post heat treatment improved the efficiency of Ag2S-Bi2S3 QDSSC, and UV-visible spectroscopy confirmed better absorption in the sample below 570 nm wavelength. However, the efficiency obtained was still low due to charge recombination.
MATERIALS SCIENCE AND TECHNOLOGY
(2022)
Article
Chemistry, Analytical
Thuy T. D. Nguyen, Dung Van Dao, Nguyen Thi Thu Ha, Tuong Van Tran, Dong-Seog Kim, Ji-Wook Yoon, Nguyen Ngoc Ha, In-Hwan Lee, Yeon-Tae Yu
Summary: This paper reports the synthesis of alloyed PdPt@ZnO core-shell nanoparticles for hydrogen sensing. The PdPt@ZnO sensor exhibits excellent performance with fast response and recovery times, high selectivity, and long-term stability. These improvements are attributed to the high catalytic activity of the alloyed PdPt core, high content of oxygen vacancies and chemisorbed oxygen in the ZnO shell, and facile electron transfer between the core and shell.
SENSORS AND ACTUATORS B-CHEMICAL
(2022)
Article
Materials Science, Ceramics
Dung Van Dao, Tran Thi Ngoc Bich, Nguyen Thi Thu Ha, Wenmeng Wang, Taehwan Kim, Hooyeon Kim, Pham Huynh Khanh Duy, Nguyen Ngoc Ha, Do Thi Thuy Van, In-Hwan Lee
Summary: Photocatalysis is a promising technology for removing pharmaceutical antibiotics. This study developed an active and stable Fe2O3@NGr core-shell platform for efficient degradation of cephalexin. The improved performance was attributed to the facile generation and transfer of electron-hole pairs and the active surface of the NGr shell that accelerated cephalexin removal.
CERAMICS INTERNATIONAL
(2022)
Article
Chemistry, Physical
Nguyen Thi Thu Ha, Nguyen Thi Kim Giang, Nguyen Ngoc Ha, Phung Thi Lan
Summary: The tight-binding quantum chemical method was used to investigate the interaction between cellulose and chitosan in a cellulose-chitosan composite (CCS) and its adsorption ability for Ni2+ and NiOH+. Various calculations and analyses were performed to determine the nature of the interaction and the preferred adsorption sites of Ni2+ on CCS. The improved adsorption ability of CCS can be attributed to the changes in structure and electronic properties due to the interaction between cellulose and chitosan.
MOLECULAR SIMULATION
(2023)
Article
Chemistry, Multidisciplinary
Thanh Duy Cam Ha, Ha Huu Do, Heehyeon Lee, Nguyen Ngoc Ha, Nguyen Thi Thu Ha, Sang Hyun Ahn, Youngtak Oh, Soo Young Kim, Myung-Gil Kim
Summary: This study develops an active sulfur site-controlled molybdenum sulfide catalyst for efficient hydrogen evolution reaction. The optimized graphene oxide/cobalt molybdenum sulfide heterostructure catalyst exhibits excellent HER performance and stability.
Article
Chemistry, Multidisciplinary
Nguyen Thi Thu Ha, Pham Thi Be, Nguyen Ngoc Ha
Summary: The adsorption of lindane on nickel modified graphitic carbon nitride using the GFN2-xTB quantum chemical method was studied. The introduction of nickel atom significantly improved the adsorption ability of gCN for lindane, which is mainly chemisorption supported by the interaction between nickel atom and chlorine atoms. The thermally stable adsorption configurations of HCH on Ni-gCN at different temperatures were also demonstrated.
Article
Chemistry, Multidisciplinary
Nguyen Thi Thu Ha, Pham Thi Be, Phung Thi Lan, Nguyen Thi Mo, Le Minh Cam, Nguyen Ngoc Ha
Summary: The density functional theory method was used to study the electronic structures of cGN, pGN, and their interactions with (TiO2)(7), analyzing their stability, chemical interactions, and photocatalytic activities based on electron transfer and excitations. The results showed cGN to be thermodynamically more stable and chemically interact with titanium dioxide clusters, predicting higher photocatalytic activity compared to pGN.
Article
Chemistry, Multidisciplinary
Le Minh Cam, Nguyen Thi Thu Ha, Le Van Khu, Nguyen Ngoc Ha, Trevor C. Brown
AUSTRALIAN JOURNAL OF CHEMISTRY
(2019)
