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
Physics, Multidisciplinary
Bing Li, Yang Ding, Duck Young Kim, Lin Wang, Tsu-Chien Weng, Wenge Yang, Zhenhai Yu, Cheng Ji, Junyue Wang, Jinfu Shu, Jiuhua Chen, Ke Yang, Yuming Xiao, Paul Chow, Guoyin Shen, Wendy L. Mao, Ho-Kwang Mao
Summary: The study utilized high-energy synchrotron radiation to investigate the electronic band properties of hydrogen under high pressure in a diamond-anvil cell, finding that the electronic band gap of hydrogen decreased linearly at 90 GPa pressure, with a density increase of 8.6 times.
PHYSICAL REVIEW LETTERS
(2021)
Article
Chemistry, Multidisciplinary
Hongjie Jiang, Xiaojuan Yu, Min Guo, Yang-Rong Yao, Qingyu Meng, Luis Echegoyen, Jochen Autschbach, Ning Chen
Summary: Two new actinide-rare earth mixed metal carbides and nitrogen carbide cluster fullerenes, USc2C2@D5h(6)-C80 and USc2NC@D5h(6)-C80, containing U-C bonds with triple bond character, were synthesized and characterized. Crystallographic studies revealed their unique trifolate configurations, with C2/NC units vertically inserted into the plane defined by U and two Sc atoms. The U-C bonds in both molecules showed unprecedented multicenter triple-bond character, providing a deeper understanding of uranium chemistry.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
Article
Chemistry, Multidisciplinary
Gang Li, Jiwei Chen, Zhaonan Yan, Shancheng Wang, Yujie Ke, Wei Luo, Huiru Ma, Jianguo Guan, Yi Long
Summary: In this study, a novel physical hydrogel-derived smart window was developed by in situ free radical polymerization of N-isopropylacrylamide (NIPAM) in a glycerol-water (GW) binary solvent system. The resulting noncovalent crosslinked PNIPAM GW solutions exhibited excellent freezing tolerance (approximately -18℃), high luminous transmittance (90%), and modulating ability (60.8% Delta T-sol), along with fast response time (approximately 10 seconds) and good structural integrity before and after phase transition.
MATERIALS HORIZONS
(2023)
Article
Materials Science, Multidisciplinary
Hussein O. Badr, Francisco Lagunas, Daniel E. Autrey, Jacob Cope, Takayuki Kono, Takeshi Torita, Robert F. Klie, Yong-Jie Hu, Michel W. Barsoum
Summary: We synthesized 1D TiO2-based nanofilaments by reacting Ti-containing precursors with quaternary ammonium hydroxides at near-ambient conditions. The structure was previously believed to be anatase-based, but we now conclude that it is actually a 1D titania lepidocrocite-based structure. The NFs grow along [100] and tend to self-assemble/stack in two directions. The band gap is not affected by the nature of the cations surrounding the NFs.
Article
Chemistry, Analytical
Janam K. Pandya, Haochen Dai, Lili He
Summary: Characterization of titanium dioxide nanoparticles (TiO2-NPs) using a filtration-based Raman mapping technique was successfully demonstrated in this study. The technique was able to rapidly analyze the size of anatase TiO2-NPs as small as 8 nm and showed different correlations between particle size and concentration levels. This method could facilitate the research, production, and applications of TiO2-NPs.
Article
Materials Science, Multidisciplinary
Junjie Zeng, Chen Chen, Yafei Ren, Zheng Liu, Wei Ren, Zhenhua Qiao
Summary: In this article, a graphene-based model with two-dimensional higher-order topology is studied. The spin-orbit coupling and in-plane magnetization induced by substrates are considered using a Slater-Koster multiorbital model. By adiabatically tuning the difference in bulk-edge on-site energy, the positions of the edge modes are adjusted, successfully identifying the corner states.
Article
Engineering, Chemical
Jacek Fal, Jolanta Sobczak, Ryszard Stagraczynski, Patrice Estelle, Gawel Zyla
Summary: The electrical conductivity of ethylene glycol-based nanofluids containing three types of titanium dioxide nanoparticles was investigated experimentally, and a new theoretical correlation was proposed. The influence of nanoparticle content and phase on the electrical conductivity of ethylene glycol was observed.
Article
Chemistry, Multidisciplinary
Saif M. H. Qaid, Hamid M. Ghaithan, Huda S. Bawazir, Abrar F. Bin Ajaj, Khulod K. AlHarbi, Abdullah S. Aldwayyan
Summary: This study aims to synthesize various TiO2 nanocrystals, including nanosheets, nanorods, and nanoparticles, using a rapid hydrothermal method. The synthesized TiO2 nanocrystals exhibit high purity and exposed high-energy facets, resulting in high reactivity and large surface area. The {001} facets dominate in the nanosheets and nanorods, accounting for approximately 80% and 85% of the outer surface area, respectively.
Review
Chemistry, Multidisciplinary
Diana Rakhmawaty Eddy, Muhamad Diki Permana, Lintang Kumoro Sakti, Geometry Amal Nur Sheha, Solihudin, Sahrul Hidayat, Takahiro Takei, Nobuhiro Kumada, Iman Rahayu
Summary: This study aims to clarify the differences between titanium dioxide polymorphs and their properties in different photocatalytic applications. Homophase titanium dioxide has disadvantages such as high recombination rates and low adsorption capacity. On the other hand, heterophase titanium dioxide can effectively stimulate electron transfer and exhibit superior photocatalytic performance. Various biphase and triphase polymorphs of titanium dioxide are discussed, and the focus is on the synthesis and application of heterophase titanium dioxide as a photocatalyst.
Article
Physics, Multidisciplinary
M. Zafar, Swera Amjad, M. Shakil, S. S. A. Gillani, Hafsa Arshad, M. B. Tahir, N. H. Tariq
Summary: The structural, mechanical, thermal, and magnetic properties of Quaternary Heusler alloys were determined using density functional theory. Geometry optimization revealed Type 2 as the most stable structure, while elastic parameters indicated good mechanical stability and ductility in all considered alloys.
Article
Chemistry, Multidisciplinary
Anna Yu Kurenkova, Anastasiya Yu Yakovleva, Andrey A. Saraev, Evgeny Yu Gerasimov, Ekaterina A. Kozlova, Vasily V. Kaichev
Summary: This study proposes titania-based photocatalysts modified with copper compounds for hydrogen evolution and tests their photocatalytic activity. The synthesized photocatalysts are characterized using various methods, and the results show that the heat-treated and copper oxide deposited photocatalysts exhibit high activity under both UV and visible light irradiation.
Article
Biochemistry & Molecular Biology
Daniel Forrer, Andrea Vittadini
Summary: Ti interstitials play a key role in the surface chemistry of TiO2. The excess Ti atoms favor the dissociation of FA, while the FA species interact significantly with the Ti interstitials.
Article
Chemistry, Physical
Wei Yu, Zhaofu Zhang, Xuhao Wan, Hailing Guo, Qingzhong Gui, Yuan Peng, Yifei Li, Wenjie Fu, Dingyi Lu, Yuchen Ye, Yuzheng Guo
Summary: Density functional theory (DFT) is a powerful computational tool for electronic structure calculations of materials. DFT + U + V is an alternative approach that can overcome the limitations of accuracy and efficiency. In this study, we propose the use of Bayesian optimization with a dropout (BOD) algorithm to optimize the U and V terms, resulting in improved electronic properties for bulk materials at a lower computational cost. We also observe that U/V parameters are reasonably transferable between surface slabs and interfaces, allowing for accurate electronic property calculations of large-scale systems.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2023)
Article
Multidisciplinary Sciences
Haifeng Shen, Huanyu Jin, Haobo Li, Herui Wang, Jingjing Duan, Yan Jiao, Shi-Zhang Qiao
Summary: Authors developed a phase-engineered SnS pre-catalyst that stabilizes sulfur dopants for selective CO2-to-HCOOH electrolysis at high current densities in acidic medium. This study is important for achieving sustainable CO2 transformations into value-added products.
NATURE COMMUNICATIONS
(2023)
