Review
Nanoscience & Nanotechnology
Xiaotong Zhao, Yinxiao Du, Wei Li, Zebi Zhao, Ming Lei
Summary: This article provides a comprehensive review on the emerging integration and hybridization of organic/inorganic materials, covering their individual components, assembly fabrication, and state-of-the-art applications in electronic, optoelectronic, magnetic, and energy fields. Future opportunities and challenges of these hybrids are highlighted.
ADVANCED COMPOSITES AND HYBRID MATERIALS
(2023)
Article
Chemistry, Physical
Jinrui Li, Mengjun Chen, Shida Hou, Luyao Zhao, Tianyi Zhang, Anning Jiang, Hongguang Li, Jingcheng Hao
Summary: This study proposes a strategy to effectively enhance the NLO properties of fullerene-based fullerenols through metal coordination, increasing electron delocalization of the hybrid through metal-ligand charge transfer. Reverse saturated absorption and optical limiting properties are clearly observed in the composite film. The results demonstrate that this strategy holds promising applications in the field of nonlinear optics.
Article
Engineering, Environmental
Muzammil Hussain, Nagesh Maile, Khurram Tahir, Ahsan Adul Ghani, Bolam Kim, Jiseon Jang, Dae Sung Lee
Summary: This study introduces a highly desirable thiourea moiety into a flexible crystalline framework to synthesize adsorbents with high mercury removal efficiency. The synthesized thiourea-based COFs exhibit both keto and enol tautomeric forms and show selective adsorption of Hg2+ in the presence of competing metal ions. These COFs possess abundant chelating sites, high adsorption capacity, and stability under harsh conditions.
CHEMICAL ENGINEERING JOURNAL
(2022)
Article
Chemistry, Multidisciplinary
W. Fan, L. R. Jensen, M. Ceccato, T. S. Quaade, L. Gurevich, D. Yu, M. M. Smedskjaer
Summary: Combining multiple inorganic components enhances the mechanical properties of inorganic-organic hybrid materials. Dual inorganic particle-based TiO2/SiO2-PTHF-PCL hybrids prepared through various toughening mechanisms exhibit improved thermal stability and mechanical properties. Mechanical tests determine the optimal mixing ratio for enhanced performance.
MATERIALS TODAY CHEMISTRY
(2021)
Article
Chemistry, Inorganic & Nuclear
Zhongzhong Cao, Wen Yang, Xin Min, Jianhua Liu, Xiaohua Cao
Summary: Inorganic polyoxometalates (POMs) have shown promising potential as novel anti-tumor drug materials due to their remarkable bioactivity in anti-tumor and anti-virus applications. Efforts have been made to improve the solubility and anti-tumor activity of POMs by grafting organic functional groups onto their inorganic structure. These inorganic-organic hybrids have become a hot research topic worldwide.
INORGANIC CHEMISTRY COMMUNICATIONS
(2021)
Article
Nanoscience & Nanotechnology
Megan A. Cassingham, Yang G. Goh, Eric T. McClure, Taylor L. Hodgkins, Weiguo Zhang, Mingli Liang, Jahan M. Dawlaty, Peter I. Djurovich, Ralf Haiges, P. Shiv Halasyamani, Christopher N. Savory, Mark E. Thompson, Brent C. Melot
Summary: We report the growth and photophysical characterization of two polar hybrid lead halide phases, methylenedianiline lead iodide and bromide, (MDA)Pb2I6 and (MDA)Pb2Br6, respectively. The noncentrosymmetric crystal structure of these phases leads to highly oriented molecular dipole moments, resulting in second harmonic generation (SHG) upon excitation at 1064 nm. The size dependence of the SHG signal indicates that the bromide exhibits a stronger phase-matching response while the iodide exhibits a significantly weaker non-phase-matching signal. Fluorescence from (MDA)Pb2Br6 is observed around 630 nm below 75 K, whereas (MDA)Pb2I6 exhibits very weak luminescence. The contrasting optical properties are attributed to differences in the character of the halide sublattice, with the increased polarizability of the iodide ions reducing the local electric field in the crystals.
ACS APPLIED MATERIALS & INTERFACES
(2023)
Article
Chemistry, Applied
Natalia Gostkowska-Lekner, Danny Kojda, Jan-Ekkehard Hoffmann, Manfred May, Patrick Huber, Klaus Habicht, Tommy Hofmann
Summary: Organic-inorganic hybrids are functional materials that combine the favorable properties of organic molecules and inorganic matrices to achieve improved overall performance for various applications. This study incorporated the conjugated polymer P3HT into a porous silicon matrix and demonstrated that subsequent diffusion-based doping significantly enhanced the electrical conductivity of the hybrid material.
MICROPOROUS AND MESOPOROUS MATERIALS
(2022)
Article
Crystallography
Dawei Luo, Jian Zhang, Yu Liang, Jianling Ni, Fangming Wang, Wei Liu
Summary: Organic-inorganic hybrid molecular compounds based on copper(I) bromide were synthesized using the slow-diffusion method. The inorganic modules of these two structures are Cu2Br42- anions, which coordinate with cationic organic ligands through Cu-N coordinative bonds. Under UV excitation, both compounds exhibit green luminescence.
Article
Chemistry, Inorganic & Nuclear
Jie Chen, Chuanzhe Wang, Jianqiang Zhao, Guangling Liang, Gang Xu, Guan-E Wang
Summary: Organic-inorganic metal halide hybrids have great potential for applications in catalysis, solar cells, gas sensing, etc. A novel strategy was developed to improve their gas sensitivity in gas detection by utilizing their highly designable structure. Two new hybrids were synthesized using [(Et)2MP]+ (MP = p-mercaptopyridine, Et = ethyl) as the cationic template, and the sensitivity of gas sensing was enhanced by adjusting the electronic structure through changing the halogen. The difference in response values for NO2 reached 27 times before and after the halogen change. This work provides insights for designing gas-sensing materials with improved properties.
INORGANIC CHEMISTRY COMMUNICATIONS
(2023)
Review
Chemistry, Physical
Mahnaz Najafi
Summary: Chiral and bi/multifunctional catalysts play important roles in sustainable organic transformations. Polyoxometalates (POMs) have great potential in asymmetric and one-pot tandem reactions due to their diverse structures, good redox properties, and oxidation abilities. However, the solubility of POM catalysts in many solvents limits their applications. To overcome this issue, researchers have proposed the combination of POMs with organic units to generate POM-based inorganic-organic hybrid materials with unique structural characteristics, serving as heterogeneous catalysts for asymmetric and one-pot tandem reactions.
Article
Agronomy
Stefan Moeth, Markus Redl, Silvia Winter, Florian Huettner, Siegrid Steinkellner
Summary: To control grape powdery mildew, it is important to reduce the primary inoculum source, chasmothecia. This study evaluated the effectiveness of applying different fungicides late in the growing season to reduce chasmothecia formation. The results showed that copper and potassium bicarbonate fungicides significantly reduced chasmothecia on vine leaves. These fungicides are valuable for both organic and conventional wine growers. Rating: 9 out of 10.
PEST MANAGEMENT SCIENCE
(2023)
Article
Materials Science, Multidisciplinary
Hua-Li Liu, Hua-Yang Ru, Meng-En Sun, Zhao-Yang Wang, Shuang-Quan Zang
Summary: A photoluminescent rewritable paper based on organic metal halide has been developed, featuring high PL quantum efficiency and reversible structure transformation, which shows potential for multilevel information security applications.
ADVANCED OPTICAL MATERIALS
(2022)
Article
Chemistry, Physical
Yangyang Han, Junbo Wang, Luying Song, Yuanjing Zheng, Youyong Li, Haiping Lin, Qing Li, Lifeng Chi
Summary: The research shows that shorter molecules tend to bond with extracted metal adatoms, forming metal-organic hybrids, while longer molecules prefer bonding with lattice metal atoms.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2021)
Article
Environmental Sciences
Quan Yuan, Yalun Wang, Fang Yuan, Shengran Jia, Haibing Sun, Xiaokuan Zhang
Summary: In this study, MOF-199 coated with polyaniline (MOF-199@PANI) composite was fabricated as an efficient adsorbent for Cu2+ in water. The composite exhibited high adsorption capacity, attributed to the porous structure of MOF-199 and the complexation between Cu2+ and the imine moieties in PANI.
ENVIRONMENTAL SCIENCE AND POLLUTION RESEARCH
(2022)
Article
Chemistry, Physical
Azza Ben-Akacha, Chenkun Zhou, Maya Chaaban, Drake Beery, Sujin Lee, Michael Worku, Xinsong Lin, Riona Westphal, Biwu Ma
Summary: Mechanochemical synthesis is an effective method for preparing a wide range of organic, inorganic, and polymeric materials. In this study, we utilized mechanochemical synthesis to produce ionically bonded organic metal halide hybrids with a zero-dimensional structure at the molecular level. The hybrids synthesized through mechanochemical synthesis exhibited dual emission covering a wide spectrum range, showing its potential for diverse applications.
Article
Materials Science, Ceramics
M. Rocha, Francisca P. Araujo, S. Castro-Lopes, Idglan S. de Lima, Edson Cavalcanti Silva-Filho, Josy Anteveli Osajima, Carla S. Oliveira, Bartolomeu C. Viana, Luciano C. Almeida, Y. Guerra, R. Pena-Garcia
Summary: In this study, the influence of Fe and Pr addition on the structural, optical, and antibacterial properties of spherical ZnO nanoparticles synthesized via sol gel method was investigated. The lattice constants values increased while the average crystallite size decreased with varying Pr concentration. Raman and FTIR spectroscopies confirmed the single-phase formation of ZnO and the presence of oxygen vacancies. The samples exhibited agglomerated spherical morphology and the textural properties were affected by the inclusion of Fe. The synthesized materials showed promising antimicrobial activity against Escherichia coli and Staphylococcus aureus due to nanomaterial-bacteria interactions.
CERAMICS INTERNATIONAL
(2023)
Article
Biochemistry & Molecular Biology
Alessandra R. Freitas, Antonio J. Ribeiro, Alessandra B. Ribeiro, Maria Del Mar Collado-Gonzalez, Luis R. Silva, Luis Alves, Elodie Melro, Filipe E. Antunes, Francisco Veiga, Alan I. S. Morais, Roosevelt D. S. Bezerra, Jose L. Soares-Sobrinho, Josy A. Osajima, Edson C. Silva-Filho
Summary: The present work aimed to modify the exuded gum of Sterculia striata tree through an amination reaction. The viscosity and zero potential of the chicha gum varied with pH. The modification was confirmed by various analytical techniques, and the modified gum showed increased mucoadhesive and inhibitory activity against Staphylococcus aureus, as well as antioxidant capacity and inhibitory effect against alpha-glucosidase.
INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES
(2023)
Article
Biochemistry & Molecular Biology
Idglan Sa de Lima, Maria Onaira Goncalves Ferreira, Esmeralda Maria Lustosa Barros, Marcia dos Santos Rizzo, Jailson de Araujo Santos, Alessandra Braga Ribeiro, Josy Anteveli Osajima Furtini, Edson C. Silva-Filho, Leticia M. Estevinho
Summary: Chicha gum, obtained from the Sterculia striata plant, is a natural polymer with the ability to form hydrogels due to its hydroxyl groups. These hydrogels can associate with biologically active molecules and enhance their properties for drug delivery systems. The hydrogels produced in this study, associated with nerolidol, exhibited antibacterial activity and were effective in wound healing, making them potential products for wound treatment.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2023)
Article
Biochemistry & Molecular Biology
Robson V. Cunha, Alan I. S. Morais, Pollyana Trigueiro, Joao Sammy N. de Souza, Dihego H. L. Damacena, Luciano C. Brandao-Lima, Roosevelt D. S. Bezerra, Maria Gardennia Fonseca, Edson C. Silva-Filho, Josy A. Osajima
Summary: This study aims to use cetyltrimethylammonium bromide in bentonite clay to produce materials for incorporating and photostabilizing anthocyanin dye, overcoming its limitations in light, pH, oxygen, and temperature conditions. The results showed that the organic molecules were intercalated between the clay mineral layers and the dye was successfully incorporated at different pH levels. Visible light-driven photostability tests confirmed the efficiency of the organic-inorganic matrices in stabilizing the quinoidal base form of anthocyanin. The pigment prepared at pH 10 was three-fold more stable than at pH 4, indicating that a higher synthesis pH promotes more stable colors due to stronger intermolecular interaction.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2023)
Article
Materials Science, Multidisciplinary
Tainara G. Oliveira, Yuset Guerra, Suzana Araujo-Barbosa, Suziete B. S. Gusmao, Anderson O. Lobo, Edson C. Silva-Filho, Francisco Eroni P. Santos, R. Pena-Garcia, Bartolomeu C. Viana
Summary: Transition magnetic metals (Fe, Ni, Co) were inserted into sodium titanate nanotubes and subjected to calcination. The calcination process caused breakdown of the nanotubular structure at 400 degrees C and formation of TiO2 nanoparticles, mainly in the anatase and rutile phases, at 800 degrees C. The insertion of Fe3+, Ni2+ and Co2+ ions promoted red shift in UV-Vis and smaller energy gap compared to NaTiNT. Additionally, the samples calcined at 400 degrees C exhibited higher conductivity and all samples showed ferromagnetic behavior at room temperature.
JOURNAL OF MATERIALS RESEARCH
(2023)
Article
Chemistry, Physical
Mauricio A. Melo, Igor M. Brito, Joao V. S. B. Mello, Pamela S. M. Rocha, Isabela A. A. Bessa, Braulio S. Archanjo, Fabio S. Miranda, Ricardo J. Cassella, Celia M. Ronconi
Summary: Producing solar fuels through semiconductor-based photocatalytic water splitting is a promising solution for global adoption of renewable energy sources. This study introduces a simple method for preparing nanostructured hematite and niobium-doped hematite nanoparticles, which can be assembled into thin films for use as photoanodes in photoelectrochemical cells. The optimization of film composition and thickness significantly improves the photocurrent and enhances the efficiency of water splitting, making these materials more economically competitive.
Article
Chemistry, Physical
Heldeney Rodrigues Sousa, Idglan Sa Lima, Lucas Matheus Lima Neris, Albert Santos Silva, Ariane Maria Silva Santos Nascimento, Francisca Pereira de Araujo, Rafael Felippe Ratke, Josy Anteveli Osajima, Ricardo Loiola Edvan, Camila Kauany da Silva Azevedo, Bruno Henrique Vilsinski, Edvani Curti Muniz, Edson C. Silva-Filho
Summary: The controlled release of macronutrients through hydrogels made from biopolymers is a solution for agricultural production. Two superabsorbent hydrogels (SAH) were synthesized using babassu mesocarp (MB) and polyacrylamide (PAM) via graft copolymerization. One hydrogel (HMBP) contained potassium phosphate fertilizer, serving as a nutrient carrier and soil adjuster. Characterization by X-ray diffraction (XRD) showed distinct crystallographic characteristics in the hydrogels, indicating interactions between the fertilizers and macromolecular chains. Fourier transform infrared spectroscopy (FTIR) identified a band at 1,121 cm(-1) differentiating the HMBP and HMB hydrogels, attributed to the incorporation of potassium phosphate. Thermogravimetric analysis (TG and DTG) demonstrated the thermal stability of the materials. Swelling tests exhibited the superabsorbent capacity of the hydrogels, with swelling capacity of 250 to 300 (g/g) depending on the pH of the medium. Toxicity studies using Artemia showed no risks associated with the developed products. Furthermore, the hydrogels containing potassium phosphate show great potential as macronutrient delivery systems, making them promising input for agricultural applications.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Chemistry, Multidisciplinary
Paloma Nayra da Silva Lima, Anupama Ghosh, Ariane Nascimento, Lais Helena Sousa Vieira, Rubens Silva Costa, Odair Pastor Ferreira, Guilherme J. P. Abreu, Kazunori Fujisawa, Edson Cavalcanti Silva-Filho, Antonio Gomes Souza Filho, Anderson Oliveira Lobo, Mauricio Terrones, Bartolomeu Cruz Viana
Summary: Activated carbon (AC) was synthesized from babassu mesocarp through thermal pre-treatments and potassium hydroxide activation, resulting in ACs with varied structure and surface properties. The ACs exhibited low structural order, high specific surface area, micropores, mesopores, and negatively charged surface oxygen functional groups, making them potential adsorbents for cationic chemical species. The adsorption of methylene blue cationic dye on the ACs, driven by Coulombic interaction and diffusion, demonstrated fast and efficient dye uptake, making them renewable and sustainable adsorbents.
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
(2023)
Article
Polymer Science
Wilton C. Lopes, Francisco M. Brito, Francisco E. Neto, Alyne R. Araujo, Rodolpho C. Leite, Vicente G. Freitas Viana, Edson C. Silva-Filho, Durcilene A. Silva
Summary: The incorporation of polymeric components into clay-based aerogels significantly improves their physical and thermal properties. In this study, clay-based aerogels were produced by incorporating angico gum and sodium alginate into ball clay using a simple and ecologically acceptable mixing method and freeze-drying. The compression test showed the aerogels had a low density spongy material. The microstructural characteristics were investigated using XRD and SEM, and the chemical structure was studied using FTIR. The results suggest that these aerogels have potential applications as thermal insulation materials.
Article
Chemistry, Physical
Francisco G. Nunes Filho, Edson C. Silva Filho, Josy A. Osajima, Ana Paula de Melo Alves, Maria Gardennia Fonseca
Summary: In this study, new adsorbents for tetracycline were prepared by reacting chitosan and sodium alginate with sodium bentonite. The resulting nanocomposites showed improved adsorptive capacity for the antibiotic. Interaction characteristics and zeta potential measurements indicated that electrostatic interactions and ion-exchange processes drove the adsorption mechanism.
APPLIED CLAY SCIENCE
(2023)
Article
Polymer Science
Francisco das C. M. Brito, Wilton C. Lopes, Fabio O. S. Ribeiro, Raiza Raianne Luz Rodrigues, Klinger Antonio da Franca Rodrigues, Fabricio dos Santos Machado, Ana Jersia Araujo, Jose Delano Barreto Marinho Filho, Antonia Carla J. Oliveira, Edson C. S. Filho, Irisvan S. Ribeiro, Regina C. M. de Paula, Fernando Hallwass, Vicente Galber F. Viana, Durcilene A. Silva
Summary: This study modified the cashew gum through an amine reaction, which changed its molecular weight and surface charge. The amine group binding to the gum was confirmed, and cytotoxicity tests showed that the modified gum had increased thermal stability and no cytotoxic potential at concentrations below 50.0 mg/L.
Article
Green & Sustainable Science & Technology
Dhiessica Morgana Alves Barros, Ricardo Loiola Edvan, Joao Paulo Matos Pessoa, Romilda Rodrigues do Nascimento, Luan Felipe Reis Camboim, Leilson Rocha Bezerra, Marcos Jacome de Araujo, Heldeney Rodrigues de Sousa, Edson C. Silva-Filho
Summary: This study evaluated the replacement of synthetic hydrogels with biodegradable hydrogels in Mombaca grass pastures. The results showed that biodegradable hydrogels can improve the leaf elongation rate and green leaf mass yield, but had no significant effect on the chemical composition. The use of biodegradable hydrogels also increased the zinc content in the grass.
Article
Green & Sustainable Science & Technology
Anderson Lopes, Francisca P. Araujo, Dihego Damasceno, Luzia M. C. Honorio, Alan I. S. Morais, Luciano C. Almeida, Ramon Pena Garcia, Edson C. Silva-Filho, Marcelo B. Furtini, Josy A. Osajima
Summary: This study explores the use of photocatalysis for degrading pollutants in water treatment. TiO2/Arabic gum catalysts were synthesized using the sol-gel method, and their photocatalytic properties were investigated. The synthesized TiO2/Arabic gum nanoparticles showed promising results in terms of photocatalytic performance.
Article
Environmental Sciences
Andre Luiz Ferreira Carvalho Melo, Marcelo Teixeira Carneiro, Alan Icaro Sousa Morais, Bartolomeu Cruz Viana, Francisco Eroni Paz Santos, Josy Anteveli Osajima, Roosevelt D. S. Bezerra, Ramon Raudel Pena-Garcia, Luciano C. Almeida, Santiago Medina Carrasco, Edson C. Silva-Filho
Summary: Water pollution is a global problem, and this study focused on developing a new technology using activated biochar from pequi almonds for dye removal. The activated biochar showed higher adsorption capacity compared to the original biochar, due to its increased cracks and pores. The study found that the adsorption kinetics followed a pseudo-second-order model, and the Langmuir model described the adsorption isotherms. This research demonstrates the potential application of activated biochar for dye removal in aqueous environments.
Article
Green & Sustainable Science & Technology
Marcelo Teixeira Carneiro, Alan Icaro Sousa Morais, Andre Luiz Ferreira de Carvalho Melo, Francisco Jose Lustosa Ferreira, Francisco Eroni Paz Santos, Bartolomeu Cruz Viana, Josy Anteveli Osajima, Roosevelt D. S. Bezerra, Maria Del Mar Orta Cuevas, Ramon Raudel Pena-Garcia, Luciano C. Almeida, Edson C. Silva-Filho
Summary: This study investigated the efficiency of removing the methylene blue dye using chemically activated biochar from the leaf and stem of water hyacinth as a bioadsorbent. The results showed that the adsorption was more significant in the leaf. Pseudo-second-order kinetics and Langmuir model were found to be suitable for describing the adsorption behavior.
Article
Chemistry, Physical
Erhao Gao, Wenjing Feng, Qi Jin, Li Han, Yi He
Summary: The influence of K-doping on the reactive oxygen species and elementary reactions of HCHO catalytic oxidation was investigated using density functional theory (DFT). The introduction of K-doping changed the electronic structures of Ce and O, facilitating the adsorption and activation of HCHO and O2 molecules, enhancing lattice oxygen mobility, and reducing the energy barrier for HCHO oxidation. K-doping also promoted the formation of hydroxyl groups, facilitating HCHO adsorption and oxidation.
Article
Chemistry, Physical
Hao Fu, Zhangliang Xu
Summary: In this study, the adsorption mechanisms and detection performance of formaldehyde, ammonia, and sulfur dioxide on undoped and metal-doped ZnO surfaces were investigated using density functional theory. The results showed that formaldehyde and ammonia were physically adsorbed on the undoped ZnO surface, while sulfur dioxide was weakly chemisorbed. The adsorption energy was enhanced when ZnO was doped with metals. These findings provide theoretical guidance for the application of ZnO substrate materials in gas sensitivity research.
Article
Chemistry, Physical
Atsushi Nomura, Tohru Kurosawa, Migaku Oda, Satoshi Demura, Shogo Kuwahara, Sora Kobayashi, Hideaki Sakata
Summary: The study investigates the tunneling spectra of 1T-TiSe2 in the CDW state and the dip structure below the Fermi level, aiming to determine whether this dip is a CDW gap. The answer to this question is crucial for understanding the driving mechanism of CDW.
Article
Chemistry, Physical
A. S. Petrov, D. I. Rogilo, A. I. Vergules, V. G. Mansurov, D. V. Sheglov, A. V. Latyshev
Summary: This study investigates Si mass transport and morphological transformations on the Si(111) surface during (root 3 x root 3)-Sn reconstruction formation and Si homoepitaxy. The research shows that the formation of different Sn phases at different temperatures affects the Si island nucleation and monatomic step shift, which in turn impact the morphology of the Sn/Si(111) interface. Electromigration-induced drift of disordered Sn domains leads to enhanced noncompensated Si mass transport and surface roughening.
Article
Chemistry, Physical
D. V. Gruznev, L. V. Bondarenko, A. Y. Tupchaya, A. A. Yakovlev, A. N. Mihalyuk, A. V. Zotov, A. A. Saranin
Summary: Deposition of thallium (Tl) onto the Au/Si(111)5 x 2 reconstruction followed by annealing results in the formation of a surface structure with 4 x 2 periodicity. The immiscibility of Au and Tl leads to the migration of Tl atoms over the Si chains. Thallium donates electrons to the surface, converting the metallic surface into an insulating state and altering the inter-chain distance within the array of Au atomic wires.
Article
Chemistry, Physical
Simone Giusepponi, Francesco Buonocore, Barbara Ferrucci, Massimo Celino
Summary: Using ab-initio calculations, the interaction between lead adatom and both clean and doped iron (100) surfaces was investigated. It was found that the lead adatom prefers to adsorb in the hollow site, which is more stable compared to the top and bridge sites, and in this position, it is energetically favorable over the iron adatom. Moreover, lead adsorbed in the hollow site of the iron (100) surface doped with chromium was found to create a more stable system compared to nickel-doped surfaces with an iron adatom in the same position. The study also explored inter-layer distances, bonding mechanisms, magnetic behaviors, and charge density differences. The results provide insights into the role of doping in the interaction between lead adatom and iron surface, and have implications for the analysis of corrosion processes caused by liquid lead.
Article
Chemistry, Physical
Shuo Zhang, Jin-Ho Choi
Summary: The recent synthesis of two-dimensional layered WSi2N4 has attracted attention due to its potential applications. This study investigates the catalytic performance of WSi2N4 monolayers with nitrogen vacancies in the hydrogen evolution reaction using first-principles calculations. The results show that the defective WSi2N4 monolayers exhibit remarkably high catalytic activity comparable to platinum catalysts. Electronic structure calculations also reveal the emergence of spin-polarized states due to the introduction of nitrogen vacancies.
Article
Chemistry, Physical
Xiaoyan Yu, Xin Cao, Wei Kang, Shanhua Chen, Ao Jiang, Yuhao Luo, Wenwei Deng
Summary: First-principles calculations were used to investigate the electronic properties of a TiO2 heterostructure modified with Bi2Te3 co-catalyst. The study revealed that the Bi2Te3/TiO2 interface introduced optimal band offsets, effectively suppressing electron-hole recombination and enhancing the utilization efficiency of photo-generated carriers. Additionally, the Bi2Te3 co-catalyst introduced extra catalytic active sites, further boosting the photo-catalytic hydrogen evolution efficiency.
Article
Chemistry, Physical
Filippo Longo, Emanuel Billeter, Selim Kazaz, Alessia Cesarini, Marin Nikolic, Aarati Chacko, Patrik Schmutz, Zbynek Novotny, Andreas Borgschulte
Summary: Alkaline water electrolysis is a simple and efficient method for renewable hydrogen production, utilizing cheap and abundant transition metals. The catalytic properties of Ni materials are enhanced by the formation of oxidized compounds on the surface. The high electrocatalytic activity of Ni (oxy)-hydroxides is directly related to water intercalation in the passivation layer, supporting the hypothesis of a water mediated OH- diffusion mechanism. The self-organization of the surface structure during passivation layer formation enables high electrode performance.
Article
Chemistry, Physical
Mohan Kumar Kuntumalla, Miriam Fischer, Alon Hoffman
Summary: By investigating the bonding, retention, and thermal stability of nitrogen in H-Diamond (100), it was found that nitrogen can partially recover its bonding with carbon atoms after high-temperature annealing, indicating a high thermal stability of nitrogen in diamond.
Article
Chemistry, Physical
Dong Yue, Liangying Wen, Rong Chen, Jianxin Wang, Zhongqing Yang
Summary: The adsorption behavior of Cl2 molecules on the TiC surface and the formation and transfer of reaction products were studied using first-principles ab initio calculations. The results show that the Cl atoms bonded to the surface Ti atoms are more stable, and the TiCl3 intermediate is easier to form than the TiCl2 intermediate.
Article
Chemistry, Physical
Yatao Wang, Peng Zhang, Hongjuan Li, Qiuju Xu, Shujun Liu, Xiaopeng Liu, Xuehua Guo, Yitao Li, Jinzhang Liu, Sen Dong, Zhi Wei Seh, Qianfan Zhang
Summary: In this study, the adsorption performance of two types of metal-organic frameworks (MOFs) for thiophene and benzene was experimentally investigated. The results showed that IZE-1 exhibited high selectivity and superior adsorption capacity for thiophene, especially at low concentrations. First-principles calculations and molecular dynamics simulations provided insights into the mechanism of thiophene adsorption and the high selectivity observed. This research demonstrates the potential of MOFs for thiophene adsorption, particularly at high concentrations.
