Article
Chemistry, Physical
Puspitapallab Chaudhuri, Claudio Natalio Lima, H. O. Frota, Angsula Ghosh
Summary: Density functional theory calculations were used to investigate the adsorption of glycine on boron-nitrogen nanotubes, revealing that adsorption through the O-H group is the most stable. Structural parameters, binding energy, charge-density transfer, and other factors were combined to analyze the results.
APPLIED SURFACE SCIENCE
(2021)
Article
Materials Science, Multidisciplinary
Xinmiao Liu, Li Sheng
Summary: The catalyst Fe@C2N shows excellent performance in the reduction of N2O, with a two-step mechanism and low energy barriers. It can achieve N2O decomposition without the need for CO as a reductant, making the process more efficient. The catalytic activity of Fe@C2N is superior to other typical catalysts and can be realized under normal temperature conditions.
MATERIALS TODAY COMMUNICATIONS
(2021)
Article
Engineering, Environmental
Mohsen Doust Mohammadi, Hewa Y. Abdullah, Vijayanand Kalamse, Ajay Chaudhari
Summary: This study investigates the interaction between the toxic gas bromochlorodifluoromethane (BCF) and doped boron nitride nanosheets (BNNS) using density functional theory. The results show that the doped nanosheets have a higher adsorption capacity for BCF compared to pristine nanosheets, and the interaction is physisorption. Additionally, the doped nanosheets exhibit good stability and increased sensitivity to BCF adsorption, making them suitable for designing BCF gas sensors.
JOURNAL OF ENVIRONMENTAL CHEMICAL ENGINEERING
(2022)
Article
Physics, Multidisciplinary
Shahida Akter Bithe, Mehade Hasan, Adita Afrin Oishi, Palash Dhali, Debashis Roy
Summary: Utilizing nanomaterials in drug delivery systems can effectively reduce adverse effects by delivering drugs to targeted cell locations. In this study, boron carbide (BC3), boron nitride (BN), and graphene nanosheets (GNS) were evaluated as drug carriers for miglitol (MT) using density functional theory. The analysis indicated stable adsorption of MT drugs on the nanosheets in both gas (-57.86 kj mol(-1)) and water (-43.72 kj mol(-1)) media, making them suitable for targeted drug delivery. The BC3 nanosheet exhibited the most stable adsorption compared to BN and GNS.
Article
Chemistry, Physical
Liangping Xu, Huibo Liu, De Cheng, Qiang Zhong, Mingjun Rao, Guanghui Li
Summary: The metallurgical performance of iron ore sinter has a significant impact on the ironmaking process in blast furnaces. Spraying CaCl2 is an effective method to improve the reduction disintegration index (RDI) of sinter, but the mechanisms behind it are still unclear. This study elucidates the adsorption mechanism of CaCl2 on sinter through experimental and theoretical approaches.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Chemistry, Physical
Aykan Akca
Summary: The computational modeling of methane-to-methanol catalytic conversion on C-BNN revealed it to be a highly active catalyst for this reaction. This information could lead to new strategies for catalyst research with low cost and high catalytic activity.
COMPUTATIONAL AND THEORETICAL CHEMISTRY
(2021)
Article
Chemistry, Physical
B. Chettri, P. K. Patra, Nguyen N. Hieu, D. P. Rai
Summary: The study using DFT calculated the hydrogen storage capacity of Boron Nitride nanosheet, finding a high capacity under certain adsorption sites, with weak binding due to minimal charge transfer between hydrogen molecules and the BN nanosheet.
SURFACES AND INTERFACES
(2021)
Article
Engineering, Environmental
Peng Zhou, Xiangzhou Li, Jun Zhou, Zhiyuan Peng, Liqun Shen, Wenshen Li
Summary: This study constructed a Fructus Aurantii Immaturus residue biochar (FRB) structural model and clarified the adsorption mechanism of FRB for methylene blue (MB) at the molecular level. The results showed that FRB prepared by NaOH activation had abundant functional groups and higher adsorption capacity for MB. The adsorption mechanism relied on the interaction between the functional groups in FRB and the amino groups in MB.
JOURNAL OF ENVIRONMENTAL CHEMICAL ENGINEERING
(2023)
Article
Chemistry, Physical
Omer Elmutasim, Muhammad Sajjad, Nirpendra Singh, Yasser AlWahedi, K. Polychronopoulou
Summary: The study investigated the mechanism of SO2 HDS reaction on nickel phosphide surfaces, showing 100% selectivity towards H2S at temperatures below 700 K and dominance of H2O selectivity at higher temperatures. The control steps of the reaction rate at different temperatures and the change in activation energy were analyzed.
APPLIED SURFACE SCIENCE
(2021)
Article
Engineering, Environmental
Guo-chang Song, Xing-yu Yang, Zhong-wei Li, Qiang Song
Summary: In this study, the adsorption of As2O3 by a mixture of CaO, SiO2, and Al2O3 was studied at 1200 degrees C using a fixed-bed experimental system. The coupling effects of Ca, Si, and Al enhanced the adsorption of As2O3, with multiple minerals showing higher adsorption capacity than single minerals. The adsorption amount of As first increased and then decreased with changes in the CaO:(SiO2 +Al2O3) and SiO2: Al2O3 ratios. The adsorbed As was mainly enriched in Ca-Si-Al mineral, including Ca2Al2SiO7. Density Functional Theory calculation revealed the formation of Al-O, O-As, and Ca-O bonds between As2O3 molecules and the Al, O, and Ca sites on the Ca2Al2SiO7 surface. Si and Al promoted electron transfer and enhanced the adsorption ability of the Ca sites. A Si/Al ratio close to 1:1 favored the formation of Si-O-Al structures, further enhancing the adsorption. These findings can guide the optimization of coal blending strategies and the modification of adsorbents to reduce As emissions during coal combustion.
JOURNAL OF ENVIRONMENTAL CHEMICAL ENGINEERING
(2023)
Article
Energy & Fuels
Yang Yu, Xiaoyu Li, Ruihua Zhao, Hao Liu, Juan Chen
Summary: The characteristics and surface transformation of metal oxides capturing SeO2 were investigated using density functional theory (DFT). The study revealed differences in the adsorption capacity of various metal oxides and the instability of adsorption products. It was found that Fe top sites act as active adsorption sites for Se0.
Article
Nanoscience & Nanotechnology
Iskender Muz, Fahrettin Goktas, Mustafa Kurban
Summary: The study reveals a stable interaction between favipiravir drug and BN-doped C-60 heterofullerene, with high adsorption energies indicating easy charge transfer. UV-vis spectra show absorption in the visible light region. These findings have implications for drug delivery systems.
PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES
(2022)
Article
Materials Science, Multidisciplinary
Sama Selseleh Zakeri, Morteza Rouhani, Zohreh Mirjafary
Summary: In this study, the application of BN, BP, AlN, and AlP edge-doped graphene nanoflakes as sensors for H2 molecule sensing was investigated using the DFT approach. The results showed that AlP-doped graphene exhibited excellent performance as a sensor for H2 molecules at room temperature.
DIAMOND AND RELATED MATERIALS
(2022)
Article
Chemistry, Physical
Ya-Ling Ye, Zhi-Chao Zhang, Bi-Lian Ni, Dan Yu, Jing-Hua Chen, Wei-Ming Sun
Summary: Catalytic conversion of N2O and CO into nonharmful gases is significant for environmental protection. This study explores the potential of the WSi12 superatom as a cluster catalyst for CO oxidation by N2O and finds that it prefers to adsorb N2O rather than CO. The resulting MSi12 (M = Cr and Mo) superatoms and tube-like WnSi6(n+1) (n = 2, 4, and 6) clusters show comparable catalytic performance and high structural stability.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Biochemistry & Molecular Biology
Stephanie Giraldo, Irma Robles, Luis A. Godinez, Nancy Acelas, Elizabeth Florez
Summary: The study demonstrated that chemically treated orange peel materials have great potential for removing methylene blue from aqueous solutions, with the main adsorption mechanisms being electrostatic interactions, hydrogen bonding, and pi-pi interactions.