Article
Engineering, Environmental
Ping Chen, Duo Song, Xin Zhang, Qiaoqin Xie, Yuefei Zhou, Haibo Liu, Liang Xu, Tianhu Chen, Kevin M. Rosso
Summary: This study examines the competitive adsorption of phosphate and silicate on goethite and reveals the pH-dependent competition between these two species. The results demonstrate selective adsorption of phosphate at low pH and silicate at high pH, with significant competition observed at intermediate pH. The findings suggest that goethite surface chemistry plays a crucial role in controlling the retention of these oxyanions.
ENVIRONMENTAL SCIENCE & TECHNOLOGY
(2022)
Article
Energy & Fuels
Gang Wang, Aocheng Wang, Enhua Wang, Yidong Song, Yutong Zou, Aijun Duan, Peng Zheng
Summary: Using density function theory (DFT) calculations, the competitive adsorption and reaction mechanism of benzothiophene and naphthalene on the Ni2P (001) surfaces were systematically explored. Fe atom doping was found to improve the adsorption ability and reaction activity, enhancing the selectivity of hydrogenation reactions.
Article
Chemistry, Physical
Julien Claudot, Estelle Soubeyrand-Lenoir, Guillaume Maurin
Summary: The study found that transition metal embedded graphene models have high affinity for chemical warfare agents under dry conditions, but adsorption energy decreases under wet conditions. The adsorption energy decrease for mustard gas on chromium embedded graphene is less pronounced compared to sarin and soman.
APPLIED SURFACE SCIENCE
(2021)
Article
Environmental Sciences
Hao Zeng, Yaoming Su, Xing Gong, Liuchun Zheng, Lijuan Zhang, Peipei Meng, Qianya Zhou, Jingjing Ren
Summary: In response to Cd, Pb, and Cu pollution in acid mine drainage, a cellulose material (TCIS) containing thiol, carboxyl, and imine groups was prepared. TCIS showed maximum adsorption performances of 53.60, 120.6, and 36.01 mg/g for Cd(II), Pb(II), and Cu(II) at pH 5, respectively. Competitive adsorption between metal ions was observed in the binary and ternary systems, with Cu(II) exhibiting the strongest inhibitory effect.
ENVIRONMENTAL SCIENCE AND POLLUTION RESEARCH
(2023)
Article
Environmental Sciences
S. Muthusaravanan, K. Balasubramani, Rahul Suresh, R. Sankar Ganesh, N. Sivarajasekar, H. Arul, K. Rambabu, G. Bharath, V. E. Sathishkumar, A. P. Murthy, Fawzi Banat
Summary: Graphene oxide nanosheets were successfully prepared and studied as an adsorbent for atrazine removal from simulated wastewater. The adsorption of atrazine onto GO was found to be higher in acidic pH and lower temperature, and Langmuir isotherm was a suitable model for the adsorption process.
ENVIRONMENTAL RESEARCH
(2021)
Article
Chemistry, Physical
Shilin Zhao, Yuchen Wang, Xingyu Xie, Xiaoshuo Liu, Yiren Liao, Hanzi Liu, Zhiqiang Sun
Summary: This study systematically investigated the adsorption of As2O3 on metal oxide surfaces using DFT calculation. The results showed that the adsorption abilities of different metal oxides varied, and SO2 competed for active adsorption sites. Additionally, pre-adsorbed SO2 decreased the adsorption activity of As2O3.
APPLIED SURFACE SCIENCE
(2023)
Article
Environmental Sciences
Jingwen Pan, Baoyu Gao, Kangying Guo, Yue Gao, Xing Xu, Qinyan Yue
Summary: This study prepared carboxylated biogas residue (BR-COOH) to remove Cu2+ and Zn2+ from single/binary heavy metal ions solution, showing higher adsorption capacity for Cu2+ than Zn2+ and identified carboxy groups as the main adsorption sites. Density functional theory calculation results indicated that Cu2+ adsorption onto BR-COOH was more stable than Zn2+. Metal ions adsorption capacity of BR-COOH was positively correlated with electronegativity, with metal ions easily interacting with the negatively charged oxygen in carboxyl groups.
SCIENCE OF THE TOTAL ENVIRONMENT
(2022)
Article
Chemistry, Physical
Alejandro Rivera-Pousa, Jose M. Otero-Mato, Carlos Damian Rodriguez-Fernandez, Kazem Zhour, Hadrian Montes-Campos, Trinidad Mendez-Morales, Luis M. Varela
Summary: This study investigates the adsorption behavior of ionic liquids mixed with metal ions on monolayer graphene using first-principles calculations. The analysis reveals that calcium and magnesium transfer the highest and lowest amount of charge, respectively, and the energy shift of the Dirac cone increases with the degree of charge transfer. The study also observes a stronger interaction of magnesium with the ionic liquid compared to other metal atoms.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Chemistry, Physical
Keunsu Choi, Seon Yong Lee, Heegon Kim, Ki Bong Lee, Jae-Woo Choi, Kyung-Won Jung
Summary: The novel hierarchical corolla-like MnO2-decorated porous magnetic biochar composite (c-PMB/MnO2) demonstrated competitive adsorption behavior for the removal of As(V) and Cr(VI) from aqueous solutions. XPS analysis revealed the contributions of all components to As(V) and Cr(VI) adsorption, as well as the selective reduction of Cr(VI) to Cr(III).
APPLIED SURFACE SCIENCE
(2022)
Article
Engineering, Environmental
Chaohong Guan, Zhenming Xu, Hong Zhu, Xiaojun Lv, Qingsheng Liu
Summary: Activated alumina is the most common adsorbent for purifying fluoride in water, and in this study, the fluoride adsorption mechanisms on different crystal phase alumina surfaces were investigated using density functional theory. The results showed that theta-Al2O3 exhibited the highest reactivity for fluoride adsorption due to the high unsaturation level of aluminum atoms. Additionally, the bonding between fluoride and alumina surfaces was attributed to the hybridization between fluoride-p orbitals and aluminum-s,p orbitals.
JOURNAL OF HAZARDOUS MATERIALS
(2022)
Article
Engineering, Environmental
Xuekun Dai, Xishan Zhou, Hanzi Liu, Tao Wang, Yongsheng Zhang, Huicong Zhang, Baomin Sun
Summary: A novel and efficient adsorbent TM-MoSe2 (TM = Fe, Co, Ni) was developed for mercury removal. The doping of Fe/Co/Ni was found to enhance the Hg-0 adsorption capacity of MoSe2, leading to initial Hg-0 removal efficiency of 96.4-100.0%. The adsorption mechanism of HgCl and HgCl2 varied on the TM-MoSe2 (001) surface, with HgCl2 being fixed well through molecular or dissociative adsorption.
JOURNAL OF HAZARDOUS MATERIALS
(2021)
Article
Agricultural Engineering
Lehao Lun, Yaoming Su, Xing Gong, Lijuan Zhang, Peipei Meng, Dan Peng, Qianya Zhou, Hao Zeng, Liuchun Zheng
Summary: Diethylenetriamine pentaacetic acid (DTPA) functionalized modified corn stalk cellulose (DCS) was prepared and used for the adsorption of sulfamethoxazole (SMZ) wastewater in the presence of copper (Cu). DCS exhibited hydrophilic groups, larger contact space, and lower steric hindrance, compared to raw corn stalk cellulose (RCS). The adsorption amounts for Cu and SMZ in the binary system were 4.41 mg/g and 29.7 mg/g, respectively. DCS demonstrated good pH buffering capability, resistance to interfering ions, and excellent regeneration performance. Competitive adsorption and complexation synergy occurred between Cu, SMZ, and DCS. Density functional theory (DFT) calculations further explained the adsorption mechanism, showing that DCS had more SMZ adsorption sites and could provide additional adsorption sites for Cu or SMZ.
INDUSTRIAL CROPS AND PRODUCTS
(2023)
Article
Engineering, Environmental
Xuanjun Wu, Zijian Cao, Xiuyang Lu, Weiquan Cai
Summary: A framework based on neural network (NN) synergistic with classical density functional theory (cDFT) is proposed to accurately predict methane adsorption isotherms of metal-organic frameworks (MOFs) on a large scale. The framework involves selecting candidate MOFs, calculating their isotherms using cDFT, fitting the isotherms with Langmuir equation to obtain isotherm parameters, calculating the descriptors of MOFs, and training a deep neural network model using these descriptors and isotherm parameters. The trained model can rapidly predict the isotherm parameters and calculate the methane adsorption isotherms of the MOFs, with a physical constraint method embedded in the loss function to improve the model's approximation to the target isotherm parameters.
CHEMICAL ENGINEERING JOURNAL
(2023)
Article
Engineering, Environmental
Shuhui Zhang, Liwei Wang, Yan Zhang, Fan Cao, Qie Sun, Xiaohan Ren, Ronald Wennersten
Summary: The study explores the influence mechanism of hydroxyl groups on the adsorption of SO2 by activated carbon through experiments and simulations. The results show that hydroxyl functional groups promote the physical adsorption of SO2 on activated carbon by increasing its polarity. The hydroxyl groups also enhance the physisorption of SO2 and H2O through dipole-dipole interactions and hydrogen bonding. The coexistence of SO2, H2O, and O2 on activated carbon promotes their mutual physisorption through non-covalent interactions.
JOURNAL OF ENVIRONMENTAL CHEMICAL ENGINEERING
(2022)
Article
Chemistry, Physical
Logan J. Augustine, Ali Abbaspour Tamijani, Jennifer L. Bjorklund, Hind A. Al-Abadleh, Sara E. Mason
Summary: The interactions between organic molecules and mineral surfaces are influenced by various factors, including adsorbate speciation, surface atomic and electronic structure, and environmental conditions. This study used Density Functional Theory (DFT) to model the inner-sphere adsorption of oxalate and pyrocatechol on different alpha-Fe2O3 surfaces. The results revealed that each surface facet has a unique factor that determines the site preference. The findings provide insights into understanding the adsorption processes occurring at the surface-aqueous interface.
JOURNAL OF COLLOID AND INTERFACE SCIENCE
(2022)
Article
Nanoscience & Nanotechnology
Haoyuan Chen, Randall Q. Snurr
ACS APPLIED MATERIALS & INTERFACES
(2020)
Article
Chemistry, Physical
Melissa Barona, Carlo Alberto Gaggioli, Laura Gagliardi, Randall Q. Snurr
JOURNAL OF PHYSICAL CHEMISTRY A
(2020)
Article
Chemistry, Multidisciplinary
Andrew S. Rosen, M. Rasel Mian, Timur Islamoglu, Haoyuan Chen, Omar K. Farha, Justin M. Notestein, Randall Q. Snurr
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2020)
Article
Chemistry, Multidisciplinary
Qing-Hui Guo, Manping Jia, Zhichang Liu, Yunyan Qiu, Hongliang Chen, Dengke Shen, Xuan Zhang, Qing Tu, Matthew R. Ryder, Haoyuan Chen, Peng Li, Yaobin Xu, Penghao Li, Zhijie Chen, Gajendra S. Shekhawat, Vinayak P. Dravid, Randall Q. Snurr, Douglas Philp, Andrew C-H Sue, Omar K. Farha, Marco Rolandi, J. Fraser Stoddart
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2020)
Article
Chemistry, Multidisciplinary
Haoyuan Chen, Randall Q. Snurr
Article
Chemistry, Physical
Matthew L. Mendonca, Randall Q. Snurr
Article
Nanoscience & Nanotechnology
Melissa Barona, Randall Q. Snurr
ACS APPLIED MATERIALS & INTERFACES
(2020)
Article
Chemistry, Multidisciplinary
Andrew S. Rosen, Justin M. Notestein, Randall Q. Snurr
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2020)
Article
Thermodynamics
N. Scott Bobbitt, Andrew S. Rosen, Randall Q. Snurr
FLUID PHASE EQUILIBRIA
(2020)
Article
Chemistry, Physical
Izabela A. Samek, N. Scott Bobbitt, Randall Q. Snurr, Peter C. Stair
JOURNAL OF CATALYSIS
(2020)
Article
Nanoscience & Nanotechnology
Matthew L. Mendonca, Debmalya Ray, Christopher J. Cramer, Randall Q. Snurr
ACS APPLIED MATERIALS & INTERFACES
(2020)
Article
Chemistry, Physical
Andrew S. Rosen, Justin M. Notestein, Randall Q. Snurr
JOURNAL OF CHEMICAL PHYSICS
(2020)
Article
Computer Science, Artificial Intelligence
Zhenpeng Yao, Benjamin Sanchez-Lengeling, N. Scott Bobbitt, Benjamin J. Bucior, Sai Govind Hari Kumar, Sean P. Collins, Thomas Burns, Tom K. Woo, Omar K. Farha, Randall Q. Snurr, Alan Aspuru-Guzik
Summary: Reticular frameworks are crystalline porous materials that have desirable properties for various applications, but the diversity of building blocks presents challenges for materials design. An automated nanoporous materials discovery platform powered by a supramolecular variational autoencoder is proposed for generative design of reticular materials, showing high fidelity in capturing structural features and promising optimization capability for gas separation.
NATURE MACHINE INTELLIGENCE
(2021)
Article
Chemistry, Physical
Daison Yancy-Caballero, Karson T. Leperi, Benjamin J. Bucior, Rachelle K. Richardson, Timur Islamoglu, Omar K. Farha, Fengqi You, Randall Q. Snurr
MOLECULAR SYSTEMS DESIGN & ENGINEERING
(2020)
Article
Chemistry, Multidisciplinary
Kaikai Ma, Peng Li, John H. Xin, Yongwei Chen, Zhijie Chen, Subhadip Goswami, Xiaofeng Liu, Satoshi Kato, Haoyuan Chen, Xuan Zhang, Jiaquan Bai, Megan C. Wasson, Rodrigo R. Maldonado, Randall Q. Snurr, Omar K. Farha
CELL REPORTS PHYSICAL SCIENCE
(2020)