Article
Multidisciplinary Sciences
Dahvyd Wing, Guy Ohad, Jonah B. Haber, Marina R. Filip, Stephen E. Gant, Jeffrey B. Neaton, Leeor Kronik
Summary: This study presents a simple and inexpensive method to accurately predict fundamental band gaps of crystalline solid-state systems. The method, based on nonempirical optimal tuning of a screened range-separated hybrid functional, has been benchmarked against experiment and found to yield quantitative accuracy across a range of systems.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
(2021)
Article
Chemistry, Physical
Alex J. Tanner, Geoff Thornton
Summary: This Perspective discusses recent advances in the field of photocatalysis, with a particular focus on two-photon photoemission spectroscopy (2PPE) and density functional theory (DFT), and examines their implications for photocatalysis.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2022)
Article
Chemistry, Multidisciplinary
Tugce Kutlusoy, Spyridon Divanis, Rebecca Pittkowski, Riccardo Marina, Adrian M. Frandsen, Katerina Minhova-Macounova, Roman Nebel, Dongni Zhao, Stijn F. L. Mertens, Harry Hoster, Petr Krtil, Jan Rossmeisl
Summary: The main challenge for acidic water electrolysis is the lack of active and stable oxygen evolution catalysts based on abundant materials. This work presents a new design strategy for activating stable materials, deemed unsuitable due to their semiconducting nature. By adding both n-type and p-type dopants, the reactivity of the catalyst can be tuned to allow for oxygen adsorption and desorption under reaction conditions. Experimental verification on TiO2 suggests that co-substitution can be used to activate stable materials for acid water electrolysis catalysts.
Article
Chemistry, Applied
Manal Benyoussef, Halima Zaari, Jamal Belhadi, Youssef El Amraoui, Hamid Ez-Zahraouy, Abdelilah Lahmar, Mimoun El Marssi
Summary: The properties of Na-0.5(Bi3/4RE1/4)(0.5)TiO3 compounds were investigated using first-principles calculations and experimental measurements. It was found that compositions with high polarization values exhibit a higher TiO6 distortion, and the effect of rare-earth elements on polarization was confirmed experimentally. The investigation of electronic properties revealed the emergence of magnetization due to the 4f orbital effect of rare-earth elements. Additionally, the study of chemical ordering showed increased relaxor properties in rare-earth doped compositions.
JOURNAL OF RARE EARTHS
(2022)
Article
Chemistry, Physical
Yiguang Zhou, Shuhao Xiao, Jinxia Jiang, Rui Wu, Xiaobin Niu, Jun Song Chen
Summary: The study shows that the Li4Ti5O12/rutile TiO2 heterostructured nanorods exhibit improved high-rate performance and capacity retention, thanks to the constructed interface between the two materials.
Article
Chemistry, Applied
Zhimin Zhao, Jinjia Liu, Gala Sa, Aiju Xu
Summary: In this study, the photocatalytic activity of Nd-TiO2 photocatalysts obtained by a hydrothermal method was evaluated. The results showed that Nd-TiO2 exhibited enhanced photocatalytic performance and strong light absorption ability. The optimal doping concentration of Nd was found to be 0.5 mol%, and the catalyst showed excellent stability.
JOURNAL OF RARE EARTHS
(2022)
Article
Nanoscience & Nanotechnology
Jodie A. Yuwono, Patrick Burr, Conor Galvin, Alison Lennon
Summary: Density functional theory calculations were used to study phase transformations, Li+ diffusion, and charge-transfer reactions in LixTiO2. It was found that in amorphous TiO2, the energy barrier for Li+ diffusion decreases with increasing Li+ fraction, with longer Li-Ti and Li-O interactions having lower insertion energies and higher migration barriers. Amorphous TiO2 exhibits both surface and bulk storage mechanisms due to its disordered atomic arrangement and increased Li+ diffusivity at higher fractions.
ACS APPLIED MATERIALS & INTERFACES
(2021)
Article
Chemistry, Physical
Xiaoyang Wang, Liang Zhang, Yuxiang Bu, Wenming Sun
Summary: This study revealed the effect of Pt atoms on oxygen vacancy migration and found that under oxygen-rich conditions, the substitution of Pt atoms can affect the formation and migration of oxygen vacancies. In bimetal centers, the interactions between atoms can influence the process of water dissociation.
Article
Chemistry, Inorganic & Nuclear
Souhila Bouguima, Tarik Ouahrani, Amina Bouheddadj, Maxime Le Roux, Daniel Errandonea, Michael Badawi
Summary: Hybrid perovskites have shown high stability and promising optoelectronic performance for solar cells. This study used density-functional theory to investigate how atomic substitution can design their optoelectronic properties, particularly focusing on changing the halogen atom for structural, electronic, and optical effects. The results indicate that tuning the halogen atom can change the band gap and enhance resonances in the ultraviolet domain, making hybrid perovskites good candidates for photo-responsive devices.
INORGANIC CHEMISTRY COMMUNICATIONS
(2021)
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, Physical
Erika Colin-Ulloa, Julia L. Martin, Ryan J. Hanna, Michelle H. Frasch, Rebecca R. Ramthun, Hussein O. Badr, Joshua R. Uzarski, Michel W. Barsoum, Ronald L. Grimm, Lyubov V. Titova
Summary: We demonstrated scalable synthesis of one-dimensional titania lepidocrocite microfilaments using Ti-containing water-insoluble compounds and tetraalkylammonium hydroxide. These nanofilaments exhibit high band gap energy and significant absorbance throughout the visible spectrum, suggesting potential applications in photocatalysis and optoelectronics.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Materials Science, Multidisciplinary
S. Muthukrishnan, R. Vidya, Anja Olafsen Sjastad
Summary: Pure anatase TiO2 only has photocatalytic activity in the UV region of solar energy. External impurities can be added to reduce the band gap of TiO2 and enhance its absorption of the visible spectrum. This study investigated the effect of Sc and V mono-doping and co-doping on the electronic structure of pure anatase TiO2 using Density Functional Theory (DFT).
MATERIALS CHEMISTRY AND PHYSICS
(2023)
Article
Chemistry, Physical
Alex J. Tanner, Robin Kerr, Helen H. Fielding, Geoff Thornton
Summary: This study focuses on the Ti3+ polaronic states in anatase TiO2(101) and demonstrates the ability to tune the excited state resonance of polarons by controlling the chemical environment. Subsurface polarons in anatase TiO2(101) undergo state changes upon subband-gap photoexcitation, with the binding energy influenced by formic acid adsorption. The behavior observed, including significant changes in photoexcitation oscillator strength resonating with states above the Fermi level, is likely due to surface migration of subsurface oxygen vacancies.
JOURNAL OF PHYSICAL CHEMISTRY C
(2021)
Article
Materials Science, Multidisciplinary
Roya Majidi
Summary: The study investigates the structural and electronic properties of S-graphene nanotubes formed by rolling up a single layer of S-graphene. It is found that zigzag S-graphene nanotubes are stable at room temperature, while armchair S-graphene nanotubes are not thermally stable. The nanotubes exhibit metallic or semiconducting properties, with the band gap of semiconducting nanotubes decreasing as the tube size increases.
DIAMOND AND RELATED MATERIALS
(2021)
Article
Chemistry, Multidisciplinary
Muhammad Awais Rehman, Jalil Ur Rehman, M. Bilal Tahir
Summary: In this study, the structural, electronic, optical, and mechanical properties of Cs2AgBiX6 (X = Cl, Br, I) double perovskite materials were investigated using first-principles calculations. The results showed that these materials have a stable cubic structure and exhibit semiconductor behavior. The optical properties analysis suggested their potential applications in photovoltaic and optoelectronics devices. The mechanical properties assessment indicated that the materials are ductile in nature, making them suitable for various applications.
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
(2023)