Article
Chemistry, Physical
Chi Zhang, Xiurong Yang, Zihan Zhang, Jiachen Li, Wujing Jin, Haixia Ma
Summary: In this study, the decomposition mechanism of ammonium perchlorate (AP) on graphitic carbon nitride (g-C3N4) catalyst was investigated using density functional theory calculation. The main decomposition pathway of AP was found to be HClO4 -> ClO3- -> ClO2- -> ClO- -> Cl-. Additionally, the oxidation of g-C3N4 surface weakened its catalytic capacity for AP decomposition but enhanced its catalytic capacity for the adsorption and dehydrogenation of NH3.
SURFACES AND INTERFACES
(2022)
Article
Engineering, Environmental
Jiapeng Zhong, Jiaxing Huang, Yang Liu, Daguang Li, Cuiwen Tan, Pin Chen, Haijin Liu, Xiaoshan Zheng, Chenghui Wen, Wenying Lv, Guoguang Liu
Summary: The study successfully synthesized the photocatalyst BCN/PCN, which showed excellent photocatalytic performance under blue-light irradiation, especially in the degradation of SSZ. The research revealed the mechanism of SSZ photocatalytic degradation and potential reaction pathways, while also demonstrating the application potential of the material in converting solar energy to chemical energy.
JOURNAL OF HAZARDOUS MATERIALS
(2022)
Article
Chemistry, Analytical
Shuguo Yu, Chu Chen, Hongyan Zhang, Jun Zhang, Jing Liu
Summary: A high-performance graphite carbon nitride/zinc oxide (g-C3N4/ZnO) humidity sensor was designed for respiratory monitoring, with experiments showing improved performance through increased oxygen vacancy defects and hydroxyl groups on the surface.
SENSORS AND ACTUATORS B-CHEMICAL
(2021)
Article
Materials Science, Multidisciplinary
S. Emad Rezaei, Mona Zebarjadi, Keivan Esfarjani
Summary: The BoltzWann code uses density-functional theory to calculate the material's response to electric field, temperature gradient, and magnetic field. This work introduces a generalized method for calculating the thermomagnetic properties of materials.
COMPUTATIONAL MATERIALS SCIENCE
(2022)
Article
Chemistry, Physical
Yangyang Li, Zhiqiang Rao, Zhisong Liu, Junming Zeng, Wentao Bao, Zijun Wang, Jiangbing Li, Feng Yu, Bin Dai, Ying Zhou
Summary: In this study, Ni catalysts supported by TiO2 nanoparticles were fabricated and showed significantly improved methane conversion of CO and CO2 at low temperatures under light irradiation. The photoinduced charge carriers on the surfaces of the Ni/TiO2 nanoparticles enhanced the formation of intermediate species in the methanation process, as well as the formation of CO2 delta- species conducive to CO2 activation in the CO2 methanation process.
Article
Engineering, Chemical
Chunlei Zhang, Shuaishuai Xin, Xu Wang, Siyue Huo, Jinren Lu, Bingrui Ma, Xiaoming Ma, Wenjie Liu, Mengchun Gao, Haijiao Xie
Summary: In this study, a ternary photoelectrode (rGO/g-C3N4/TNAs) was prepared by loading g-C3N4 and rGO on the surface of TNAs for the PEC degradation of m-chloronitrobenzene under visible light. The ternary photoelectrode showed enhanced degradation efficiency, wider visible-light absorption range, higher carrier density, and good reusability and stability. Active species such as center dot OH, center dot O2- and h+ were identified for the degradation of m-CNB by the rGO/g-C3N4/TNAs-60 photoelectrode.
SEPARATION AND PURIFICATION TECHNOLOGY
(2022)
Article
Chemistry, Physical
Mir Saleh Hoseininezhad-Namin, Elaheh Rahimpour, Sibel Aysil Ozkan, Parinaz Pargolghasemi, Abolghasem Jouyban
Summary: In this study, density functional theory computations were used to investigate the potential applications of boron nitride and aluminum nitride nanoclusters of different sizes in carbamazepine detection. The results show that carbamazepine can adsorb onto these nanoclusters, leading to significant changes in electrical conductivity. The B12N12 and B16N16 nanoclusters exhibit a suitable short recovery time and demonstrate good detection performance.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Physics, Applied
Chen-Chen Er, Lutfi K. Putri, Nikhil Medhekar, Siang-Piao Chai
Summary: Enhancement of carbon nitride through single transition metal atom modification improves its photocatalytic performance, with Pd and Cu identified as the most promising candidates for CO2 reduction.
JOURNAL OF PHYSICS D-APPLIED PHYSICS
(2022)
Article
Energy & Fuels
Yiqing Wang, Daming Zhao, Hao Deng, Mingtao Li, Jie Chen, Shaohua Shen
Summary: Through DFT calculations, the solar-to-hydrogen efficiency of VIA group elements doped p-C3N4 was investigated and predicted by calculating light absorption and carrier utilization efficiencies, as well as determining energy barriers and chemisorption energies for surface reactions. Oxygen was identified as the most effective dopant, showing the lowest energy barriers for oxygen evolution and the highest chemisorption energy for intermediates absorption, highlighting the importance of surface reaction properties for efficient photocatalytic overall water splitting.
Article
Chemistry, Multidisciplinary
Youngmin Kim, Myung Soo Goh, Jip Kim, Tae-Wan Kim, Kwang-Eun Jeong, Kyoung-Su Ha, Kyungsu Na, Kyoung Chul Ko, Ho-Jeong Chae
Summary: In the methane chlorination reaction, carbon-based catalysts exhibited different catalytic performances and selectivities. Amorphous carbons showed lower conversions and the generation of undesired product CCl4, while graphitic carbons showed higher conversions and no generation of CCl4. The presence of an optimum defect site in graphitic carbon led to almost 100% Cl2 conversion. The different catalytic performances can be attributed to the adsorption phenomenon of reactants and products.
JOURNAL OF INDUSTRIAL AND ENGINEERING CHEMISTRY
(2023)
Article
Materials Science, Multidisciplinary
Qingbo Yu, Fan Liu, Jia Pan, Qingping Wang, Zishe Xu, Shuli Deng, Xinxin Ren, Yuqi Li, Naishen Shi
Summary: Composite precursors with hydrogen bonding and chemical bonding interactions were synthesized and calcined to obtain photocatalysts. The photocatalyst with strong chemical bonding interactions exhibited better photocatalytic activity due to the lower density of terminal amino defects, and the porous structure formed during calcination increased the specific surface area and photoavailability.
Article
Chemistry, Inorganic & Nuclear
Raed Obaid Saleh, Mohammad Javed Ansari, Ammar Ali Hamza, Reena Solanki, Sura A. Awadh, Himanshu Sharma, Hamzah H. Kzar, Yasser Fakri Mustafa
Summary: This study investigated the use of pure and doped boron nitride nanoclusters as sensors for sulfasalazine drug detection, and found that B16N16 nanoclusters exhibited higher sensitivity and shorter recovery time compared to SiB15N16 and AlB15N16.
INORGANIC CHEMISTRY COMMUNICATIONS
(2022)
Article
Chemistry, Multidisciplinary
Domenico Corona, Francesco Buonocore, Massimo Celino, Olivia Pulci
Summary: In this study, the effect of halogens (Cl, Br) and chalcogens (O, S, Se) encapsulation on the interaction between B12N12 nanocages and Mg2 thorn cation was investigated using density functional theory. The aim was to predict the suitability of these boron nitride endofullerenes as anode materials for magnesium-ion batteries, which are considered as a cheap, sustainable, and safe alternative to lithium batteries. The formation energy, interaction energy, and cell voltage were calculated for each system to assess their potential as negative electrodes. Remarkable cell voltages were achieved with chalcogen atom encapsulation, with selenium-based anodes reaching a cell voltage of 3.50 V.
MATERIALS TODAY CHEMISTRY
(2023)
Article
Chemistry, Physical
Donghyeon Kang, Hyeon Yeong Lee, Joon-Ha Hwang, Sera Jeon, Dabin Kim, SeongMin Kim, Sang-Woo Kim
Summary: This study investigated the impact of molecular structure deformation on the triboelectric properties of PTFE induced by contact force using density functional theory (DFT). The results showed that deformation enhanced the negative triboelectric property of PTFE mainly due to the electron-deficient state of carbon atoms leading to enhanced local dipole.
Article
Engineering, Environmental
Hongjun Zhao, Yitao Lyu, Jingrun Hu, Min Li, Weiling Sun
Summary: This study investigates the adsorption of sulfonamide compounds onto mesoporous carbons and identifies the factors influencing the adsorption mechanisms. The results reveal that factors such as excess molar refraction, molar volume, energy of the highest occupied molecular orbital, hardness, and net charge on carbon atom indirectly affect the adsorption. The main driving forces for adsorption are found to be π-π interactions, hydrophobic effects, and hydrogen bonding.
JOURNAL OF HAZARDOUS MATERIALS
(2022)
Article
Polymer Science
Eluise S. Lopes, Eloilson Domingos, Rodrigo S. Neves, Wanderson Romao, Katia R. de Souza, R. Valaski, Rraulio S. Archanjo, Fernando G. Souza, Alexander M. Silva, Alexei Kuznetsov, Joyce R. Araujo
EUROPEAN POLYMER JOURNAL
(2016)
Article
Chemistry, Physical
Maria L. Para, Omar E. Linarez Perez, Mariana I. Rojas, Manuel Lopez Teijelo
JOURNAL OF PHYSICAL CHEMISTRY C
(2016)
Article
Chemistry, Analytical
Claudia B. Salim Rosales, Mariana I. Rojas, Lucia B. Avalle
JOURNAL OF ELECTROANALYTICAL CHEMISTRY
(2017)
Article
Chemistry, Multidisciplinary
C. G. Gomez, A. M. Silva, M. C. Strumia, L. B. Avalle, M. I. Rojas
Article
Biochemistry & Molecular Biology
I. Borges, Alexander M. Silva, Lucas Modesto-Costa
JOURNAL OF MOLECULAR MODELING
(2018)
Article
Chemistry, Physical
Mariana I. Rojas, Oliviero Andreussi, Cesar G. Gomez, Lucia B. Avalle
JOURNAL OF PHYSICAL CHEMISTRY C
(2020)
Article
Materials Science, Multidisciplinary
Leticia A. Silva, Jessica M. M. Luzardo, Sanair M. Oliveira, Rafael Curti, Alexander M. Silva, Rogerio Valaski, Rodrigo B. Capaz, Joyce R. Araujo
CURRENT APPLIED PHYSICS
(2020)
Article
Chemistry, Analytical
Cesar G. Gomez, Omar E. Linarez Perez, Lucia B. Avalle, Mariana I. Rojas
Summary: This study presents a comprehensive analysis of the morphology and electrochemical properties of graphite carbon nitride/highly oriented pyrolytic graphite electrode surface for hydrogen peroxide reduction reaction. Results indicate that graphite carbon nitride is a valuable electroactive material that can enhance the electro-activity of other cheaper carbonaceous substrates.
JOURNAL OF ELECTROANALYTICAL CHEMISTRY
(2021)
Article
Electrochemistry
Jessica Luzardo, Danielle Aguiar, Alexander Silva, Sanair Oliveira, Braulio Archanjo, Renata Simao, Joyce Araujo
Summary: In the study of enzyme immobilization, two different graphene oxide papers were used to immobilize beta-galactosidase, with electrochemical synthesis (EG) paper showing more efficient enzyme immobilization. Cyclic voltammetry analysis indicated that enzymes immobilized on GO paper exhibited improved beta-galactose activity compared to free enzyme solution and enzyme immobilized on a glassy carbon electrode.
JOURNAL OF ELECTROCHEMICAL SCIENCE AND ENGINEERING
(2022)
Article
Chemistry, Physical
Fernando R. Pantano, Ezequiel P. M. Leiva, Mariana I. Rojas
Summary: By using Density Functional Theory (DFT) simulations, we have conducted a comprehensive study on the molecular doping of graphene by melamine adsorption. It was found that melamine preferentially adsorbs on Stone-Wales defect, leading to charge separation between melamine and graphene and changing the electronic structure of graphene, making it a potentially interesting material for optoelectronic devices.
Article
Chemistry, Physical
Mariana I. Rojas, Danna Villca Centellas, Omar E. Linarez Perez, Lucia B. Avalle
Summary: By using electrochemical impedance spectroscopy (EIS), the change in capacitive response of the highly oriented pyrolytic graphite (HOPG)/electrolyte interface due to the presence of a non-compact indole film adsorbed on the electrode surface was detected. Atomistic simulations were performed to understand the adsorption phenomenon, showing that the adsorption of indole on functionalized armchair-edge steps begins with hydrogen bond interaction and then continues over terraces and surface defects, forming an ordered film. The presence of the film on surface modifies the surface electronic structure due to partial charge transfer related to the adsorption process. Knowledge of indole adsorption on HOPG is important for improving sensor design.
Article
Chemistry, Physical
Claudia B. Salim Rosales, Mariana Rojas, Lucia B. Avalle
Summary: The study investigated the influence of the geometry of the silver crystalline faces (111) and (100) on the adsorption/desorption processes of phosphate species at different potentials. Different surface coverages and relaxation times were observed for the two faces, indicating distinct behavior during adsorption. The onset potential for the Ag(111) face was found to be approximately 100 mV more negative compared to Ag(100) at pH = 1.6.
APPLIED SURFACE SCIENCE ADVANCES
(2021)
Article
Chemistry, Physical
A. Aathif Basha, Attar Kubaib, Mohammad Azam
Summary: The properties of a set of compounds were comprehensively assessed using various analytical techniques, revealing their stability and favorable drug-like characteristics. Potential antiviral and antioxidant properties were predicted, indicating promise for biological efficacy.
COMPUTATIONAL AND THEORETICAL CHEMISTRY
(2024)
Article
Chemistry, Physical
Meiqi Liu, Baoming Hou, Yuheng Li, Yuyu Pan, Bing Yang
Summary: This paper investigates the application potential of thermally activated delayed fluorescent (TADF) molecules with donor-acceptor-donor-acceptor pi-conjugated macrocycle structures in organic light-emitting diodes. The study finds that the macrocyclic structure has a smaller energy gap between the first singlet excited state and the first triplet excited state compared to the linear structure. The TADF efficiency is also analyzed and explained based on spin-orbit coupling and intersystem crossing rates.
COMPUTATIONAL AND THEORETICAL CHEMISTRY
(2024)
Article
Chemistry, Physical
Run Liu, Jiahui Liu, Jiarui Fang, Xiruo Bai, Dan Wang, Yixuan Qie, Shuqi Zu, Guancheng Wang, Xinyi Sui, Runyao Chang, Yizhu Wang, Ziheng Li
Summary: This paper investigates the remodeling effect of H2O molecules and their adsorption behavior on Co2+-doped SnO2 (221) crystal plane materials. The results show that H2O molecules remodel the crystal plane by creating oxygen defects, leading to hydroxylation. The hydroxylated crystal surface adsorbs O2 and then H2O molecules, affecting the electrical conductivity of the crystal plane.
COMPUTATIONAL AND THEORETICAL CHEMISTRY
(2024)
Article
Chemistry, Physical
Marisol Ibarra-Rodriguez, Paul Horley, Mario Sanchez
Summary: In this study, the functionalized borophene was investigated as a potential sensor or transporter of glucose for biomedical applications. The adsorption of glucose molecules on different boron-based complexes was studied, and the results showed that these complexes have high binding energies and can efficiently adsorb glucose molecules. The findings suggest that borophene-based systems with different oxidation states hold promise for intelligent drug delivery and biosensor design.
COMPUTATIONAL AND THEORETICAL CHEMISTRY
(2024)
Article
Chemistry, Physical
Syed Hassan Sarwar, Saad Jawaid Khan, Syed Faraz Jawed
Summary: The medical community is currently focusing on targeted and controlled drug delivery, and many researchers are utilizing computational resources to understand drugnanocarrier combinations and develop targeted drug delivery systems. This study used molecular dynamics to investigate the encapsulation capacity of Carbazochrome, a hemostatic drug, in Single-Walled Carbon Nanotubes of different morphological variations. The results showed that the nanotube radius and length had the most significant impact on the encapsulation capacity, followed by nanotube chirality. Temperature also affected the drug encapsulation when the nanotube radius was not very large and the chiral angle was near 30 degrees.
COMPUTATIONAL AND THEORETICAL CHEMISTRY
(2024)
Article
Chemistry, Physical
Yinquan Sui, Mengying Sun, Yongxin Wang, Zhitong Xu, Jinglu Yan, Huanpeng Liu
Summary: In this study, the structural and hydrogen storage properties of loaded Pt atoms were investigated using density functional theory (DFT) with and without substitution of B atoms on the edges of conical graphene layers (CGL). It was found that the position of the substituted B atom at the edge of the CGL has an important effect on the position of the loaded Pt atom and its hydrogen adsorption and storage properties.
COMPUTATIONAL AND THEORETICAL CHEMISTRY
(2024)