Article
Chemistry, Physical
Tingting Zhao, Jian Chen, Xudong Wang, Man Yao
Summary: This study proposes two strategies, N + F codoping and strain engineering, to improve the photocatalytic activity of MoS2 monolayer. Theoretical calculations show that N + F codoped MoS2 monolayer exhibits higher catalytic activity and photoexcited carriers separation efficiency. Strain also has a positive impact on the photocatalytic performance of MoS2 monolayer.
APPLIED SURFACE SCIENCE
(2023)
Article
Chemistry, Inorganic & Nuclear
Akinobu Miyoshi, Akihide Kuwabara, Kazuhiko Maeda
Summary: Nitrogen/fluorine codoped TiO2:N,F exhibits efficient O2 evolution performance in a Z-scheme water-splitting system, with fluorine promoting nitrogen doping and reducing oxygen vacancy; thus enhancing the catalyst's overall performance.
INORGANIC CHEMISTRY
(2021)
Article
Chemistry, Physical
Jacqueline Hidalgo-Jimenez, Taner Akbay, Tatsumi Ishihara, Kaveh Edalati
Summary: In this study, the high-pressure torsion method was used to stabilize the oxygen-deficient high-pressure phase of TiO2, columbite, as an active photocatalyst. The activity of columbite was found to be higher than that of the anatase phase. DFT calculations revealed that columbite has improved optical bandgap and light absorbance due to oxygen vacancies, as well as higher water adsorption energy and lower surface activation energy for water splitting.
JOURNAL OF MATERIALS CHEMISTRY A
(2023)
Article
Chemistry, Multidisciplinary
Dongxiang Li, Ruiqin Li, Fanjin Zeng, Shuyi Wang, Wanjun Yan, Mingsen Deng, Shaohong Cai
Summary: In this study, the electronic and optical properties of Sc-doped, C-doped, and Sc/C-codoped TiO2 (101) surfaces were systematically investigated. It was found that the Sc/C-codoped TiO2 (101) surface exhibited the most enhanced absorption coefficient in the high energy region of visible light. The surface with 5.56% impurity concentration showed optimal photocatalytic performance in the visible region.
Article
Chemistry, Applied
Ksenija Maver, Iztok Arcon, Mattia Fanetti, Saim Emin, Matjaz Valant, Urska Lavrencic Stangar
Summary: The Sn-modified TiO2 photocatalysts prepared by low-temperature sol-gel processing show increased photocatalytic activity. Low concentrations of Sn (0.1-1 mol.%) optimize the ratio between anatase and rutile (nano)crystals, facilitating charge separation.
Article
Optics
Zhongliang Zeng, Mingyao Xu, Yunzhou Sun, Jiakun Xu, Yu Zhong
Summary: This study investigated the geometry structure, electronic structure, and optical properties of TiO2-anatase doped with N and N/P atoms using the plane-wave ultrasoft pseudopotential method based on first-principles density functional theory. Results showed additional states in the band gap and a narrowing band gap, enhancing the oxidation and reduction abilities of the doped TiO2-anatase. Experimental results confirmed the red shift phenomenon, increased oxygen vacancies, and improved photocatalytic properties in the N/P doped TiO2-anatase, validating the theoretical analysis.
Review
Multidisciplinary Sciences
Jeffrey Roshan De Lile, Ashkan Bahadoran, Su Zhou, Jiujun Zhang
Summary: This study discusses the research on polaron in TiO2 for light-chemical energy conversion, introducing different first-principles methods and concepts to improve the efficiency of light-chemical energy conversion.
ADVANCED THEORY AND SIMULATIONS
(2022)
Article
Chemistry, Multidisciplinary
Anna Stepanova, Teddy Tite, Iryna Ivanenko, Monica Enculescu, Cristian Radu, Daniela Cristina Culita, Arpad Mihai Rostas, Aurelian Catalin Galca
Summary: Photocatalysis using TiO2 has shown promising results in degrading harmful pollutants. This study synthesized TiO2 powders via a hydrothermal method and analyzed its morphology and structure using various analysis techniques. The results demonstrated that TiO2 exhibited excellent photocatalytic performance in degrading dyes, with pH affecting the formation of TiO2 phases.
Article
Engineering, Chemical
Szu-Nung Kao, Ying-Chieh Hung, Yusuke Shimoyama, Chieh-Ming Hsieh, Bor Kae Chang
Summary: Recent research has shown a growing interest in developing titanium dioxide (TiO2) based anodes for lithium ion batteries due to their high theoretical specific capacity, safety, chemical stability, and abundance. Niobium-doped (Nb-doped) TiO2 anodes have been proposed and shown to improve cycling stability and performance in lithium ion batteries. The study used first principles calculations to reveal the mechanism behind the superior performance of Nb-doped TiO2 compared to pristine TiO2, showing improved lithium intercalation process and electronic conductivity.
JOURNAL OF THE TAIWAN INSTITUTE OF CHEMICAL ENGINEERS
(2021)
Article
Chemistry, Multidisciplinary
Kai Sellschopp, Gregor B. Vonbun-Feldbauer
Summary: Nature is able to create structurally complex materials with diverse properties using only a few organic compounds and minerals. This study focuses on nanocomposites made from TiO2 and carboxylic-acids, which can serve as a representative example of natural and bio-inspired materials. The research aims to understand the atomistic processes and failure mechanisms at the interfaces of these composites. The findings suggest that the failure at the TiO2/carboxylic-acid interfaces is primarily caused by surface failure rather than molecular de-bonding. The study also provides mechanical properties that can be compared with experimental results for further improvements in these materials.
Article
Chemistry, Multidisciplinary
Kai Sellschopp, Gregor B. Vonbun-Feldbauer
Summary: This study models the stress-strain curves of TiO2/carboxylic-acid interfaces and reveals the failure mechanisms and stress-release mechanisms at the interfaces. The calculated mechanical properties are qualitatively consistent with experimental results, which is important for improving these materials.
Article
Chemistry, Multidisciplinary
Jekaterina Sydorenko, Arvo Mere, Malle Krunks, Marina Krichevskaya, Ilona Oja Acik
Summary: This study focuses on the development of low-material-quantity, transparent, anatase TiO2 nanoparticle free thin films as photocatalytic materials and their photocatalytic activity under UV-A and VIS light for indoor air pollution control, showing promising potential for VOC removal.
Article
Physics, Condensed Matter
Wenxing Wang, Qingyu Hou
Summary: This study investigates the effects of carbon, nitrogen, and sulfur doping on the magnetic and photocatalytic properties of anatase TiO2 using first principles calculations. The results show that the bilayer Ti24O47N (001) system has the lowest formation energy and the largest cohesion energy, demonstrating good magnetic properties and photocatalytic activity.
PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS
(2023)
Article
Chemistry, Physical
Dongxiang Li, Ruiqin Li, Dantong Zhou, Fanjin Zeng, Wanjun Yan, Shaohong Cai
Summary: This study systematically explores the photogenerated carrier transfer and photocatalytic properties of TiO2/h-BN heterostructure using density functional theory calculations. The results show that the heterojunction structure composed of TiO2 (100) surface and h-BN monolayer is stable. The TiO2/h-BN heterostructure is classified as an S-scheme photocatalyst with strong redox ability. The heterostructure construction results in strong interlayer interaction, built-in electric field, and band bending, leading to recombination (separation) of electron hole pairs with weak (strong) redox ability at the interface. The TiO2/h-BN heterostructure can carry out spontaneous photoelectrochemical water splitting processes under light irradiation and different pH values. Additionally, the band gap of TiO2/h-BN heterostructure remains almost unchanged under biaxial strain, demonstrating its strain resistance.
APPLIED SURFACE SCIENCE
(2022)
Article
Chemistry, Multidisciplinary
Carla Calabrese, Amelie Maertens, Alessandra Piras, Carmela Aprile, Leonarda Francesca Liotta
Summary: TiO2 nanomaterials were synthesized through a sol-gel method using titanium butoxide as a precursor, Pluronic F127 as a template, toluene as a swelling agent, and acidic water or ethanol as reaction solvents. The synthesis medium influenced the phase composition of the solids, with ethanol promoting dispersed anatase particles and water leading to a rutile phase. The photocatalytic activity of the samples was tested by the photodegradation of Rhodamine B.
Correction
Materials Science, Multidisciplinary
A. D. Boccardo, M. Tong, S. B. Leen, D. Tourret, J. Segurado
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Tao Li, Qing Hou, Jie-chao Cui, Jia-hui Yang, Ben Xu, Min Li, Jun Wang, Bao-qin Fu
Summary: This study investigates the thermal and defect properties of AlN using molecular dynamics simulation, and proposes a new method for selecting interatomic potentials, developing a new model. The developed model demonstrates high computational accuracy, providing an important tool for modeling thermal transport and defect evolution in AlN-based devices.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Shin-Pon Ju, Chao-Chuan Huang, Hsing-Yin Chen
Summary: Amorphous boron nitride (a-BN) is a promising ultralow-dielectric-constant material for interconnect isolation in integrated circuits. This study establishes a deep learning potential (DLP) for different forms of boron nitride and uses molecular dynamics simulations to investigate the mechanical behaviors of a-BN. The results reveal the structure-property relationships of a-BN, providing useful insights for integrating it in device applications.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
M. Salman, S. Schmauder
Summary: Shape memory polymer foams (SMPFs) are lightweight cellular materials that can recover their undeformed shape through external stimulation. Reinforcing the material with nano-clay filler improves its physical properties. Multiscale modeling techniques can be used to study the thermomechanical response of SMPFs and show good agreement with experimental results.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Laura Gueci, Francesco Ferrante, Marco Bertini, Chiara Nania, Dario Duca
Summary: This study investigates the acidity of 30 Bronsted sites in the beta-zeolite framework and compares three computational methods. The results show a wide range of deprotonation energy values, and the proposed best method provides accurate calculations.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
K. A. Lopes Lima, L. A. Ribeiro Junior
Summary: Advancements in nanomaterial synthesis and characterization have led to the discovery of new carbon allotropes, including biphenylene network (BPN). The study finds that BPN lattices with a single-atom vacancy exhibit higher CO2 adsorption energies than pristine BPN. Unlike other 2D carbon allotropes, BPN does not exhibit precise CO2 sensing and selectivity by altering its band structure configuration.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Jay Kumar Sharma, Arpita Dhamija, Anand Pal, Jagdish Kumar
Summary: In this study, the quaternary Heusler alloys LiAEFeSb were investigated for their crystal structure, electronic properties, and magnetic behavior. Density functional theory calculations revealed that LiSrFeSb and LiBaFeSb exhibit half-metallic band structure and 100% spin polarization, making them excellent choices for spintronic applications.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Roman A. Eremin, Innokentiy S. Humonen, Alexey A. Kazakov, Vladimir D. Lazarev, Anatoly P. Pushkarev, Semen A. Budennyy
Summary: Computational modeling of disordered crystal structures is essential for studying composition-structure-property relations. In this work, the effects of Cd and Zn substitutions on the structural stability of CsPbI3 were investigated using DFT calculations and GNN models. The study achieved accurate energy predictions for structures with high substitution contents, and the impact of data subsampling on prediction quality was comprehensively studied. Transfer learning routines were also tested, providing new perspectives for data-driven research of disordered materials.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Zhixin Sun, Hang Dong, Yaohui Yin, Ai Wang, Zhen Fan, Guangyong Jin, Chao Xin
Summary: In this study, the crystal structure, electronic structure, and optical properties of KH2PO4: KDP crystals under different pressures were investigated using the generalized gradient approximate. It was found that high pressure caused a phase transition in KDP and greatly increased the band gap. The results suggest that high pressure enhances the compactness of KDP and improves the laser damage threshold.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Tingting Yu
Summary: This study presents atomistic simulations revealing that an increase in driving force may result in slower grain boundary movement and switches in the mode of grain boundary shear coupling migration. Shear coupling behavior is found to effectively alleviate stress and holds potential for stress relaxation and microstructure manipulation in materials.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Y. Zhang, X. Q. Deng, Q. Jing, Z. S. Zhang
Summary: The electronic properties of C2N/antimonene van der Waals heterostructure are investigated using density functional theory. The results show that by applying horizontal strain, vertical strain, electric field, and interlayer twist, the electronic structure can be adjusted. Additionally, the band alignment and energy states of the heterostructure can be significantly changed by applying vertical strain on the twisted structure. These findings are important for controlling the electronic properties of heterostructures.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Chad E. Junkermeier, Evan Larmand, Jean-Charles Morais, Jedediah Kobebel, Kat Lavarez, R. Martin Adra, Jirui Yang, Valeria Aparicio Diaz, Ricardo Paupitz, George Psofogiannakis
Summary: This study investigates the adsorption properties of carbon dioxide (CO2), methane (CH4), and dihydrogen (H2) in carbophenes functionalized with different groups. The results show that carbophenes can be promising adsorbents for these gases, with high adsorption energies and low desorption temperatures. The design and combination of functional groups can further enhance their adsorption performance.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Y. Borges, L. Huber, H. Zapolsky, R. Patte, G. Demange
Summary: Grain boundary structure is closely related to solute atom segregation, and machine learning can predict the segregation energy density. The study provides a fresh perspective on the relationship between grain boundary structure and segregation properties.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
M. R. Jones, L. T. W. Fey, I. J. Beyerlein
Summary: In this work, a three-dimensional ab-initio informed phase-field-dislocation dynamics model combined with Langevin dynamics is used to investigate glide mechanisms of edge and screw dislocations in Nb at finite temperatures. It is found that the screw dislocation changes its mode of glide at two distinct temperatures, which coincides with the thermal insensitivity and athermal behavior of Nb yield strengths.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Joshua A. Vita, Dallas R. Trinkle
Summary: This study introduces a new machine learning model framework that combines the simplicity of spline-based potentials with the flexibility of neural network architectures. The simplified version of the neural network potential can efficiently describe complex datasets and explore the boundary between classical and machine learning models. Using spline filters for encoding atomic environments results in interpretable embedding layers that can incorporate expected physical behaviors and improve interpretability through neural network modifications.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
