Article
Chemistry, Multidisciplinary
Prakarsh Yadav, Zhonglin Cao, Amir Barati Farimani
Summary: Nanopore based sequencing offers high-throughput sequencing with lower costs and time requirements. Two-dimensional nanomaterials like graphene are being explored as solid-state platforms for DNA sequencing, but material selection is crucial. Recent developments in MXene synthesis have sparked interest in its application as a DNA detection material.
Article
Nanoscience & Nanotechnology
Jing Yang, Jinda Luo, Yi Kuang, Yichu He, Piaopiao Wen, Lingling Xiong, Xianyou Wang, Zhenhua Yang
Summary: The design and optimization of the VSe2/MoSe2 heterostructure improve the efficiency of Li/Na/K-ion batteries by achieving fast ion diffusion kinetics. This breakthrough in interlayer diffusion could pave the way for developing anode materials with excellent electrochemical properties.
ACS APPLIED MATERIALS & INTERFACES
(2021)
Article
Materials Science, Multidisciplinary
Saeid Khesali Azadi, Mahdiyeh Zeynali, Saeid Asgharizadeh, Mohammad Ali Fooladloo
Summary: Density functional theory was employed to investigate the properties of Ti3C2 monolayer, both in pure and functionalized forms. The results showed that the pristine Ti3C2 and halogen-terminated structures were dynamically stable metals without energy band gaps. The surface-terminated Ti3C2 by halogen atoms was determined to be a novel functionalized monolayer material. The electronic band structure and density of states analysis confirmed the metallic nature of Ti3C2 in all terminated structures. Calculation of the Partial Density of States revealed that C atoms made a larger contribution to high-frequency optical modes, while Ti and halogen atoms dominated the low-frequency optical modes. The absence of an optical band gap was attributed to the metallic electronic structure of Ti3C2 and its functionalizations. These findings suggest the potential for tuning the optical properties of MXene by modifying the surface termination atoms.
MATERIALS TODAY COMMUNICATIONS
(2023)
Article
Chemistry, Analytical
Junbiao Wu, Yu Guo, Yu Wang, Huili Zhu, Xuemin Zhang
Summary: This study reports the ultrafast H2 sensing behavior of Pd-decorated sodium titanate nanoribbons, which exhibit unique physical and chemical features that synergistically accelerate the H2 response speed, responding to 1% H2 within 1.1 seconds at room temperature, demonstrating promising application prospects.
SENSORS AND ACTUATORS B-CHEMICAL
(2022)
Article
Materials Science, Ceramics
Yuwei Wang, Rong Du, Zhuo Li, Haoran Song, Zhe Chao, Daoyuan Zu, Daotong Chong, Ningbo Gao, Changping Li
Summary: MXene-based catalysts with sulfur vacancy-rich CdS nanoparticles coated on Ti3C2 have been successfully synthesized for efficient and stable CO2 electroreduction in aqueous electrolyte. The two-dimensional MXene skeleton improves electron transfer and electrolyte infiltration, while CdS nanoparticles provide active sites for CO2 reduction, leading to high CO Faraday efficiency of 94%.
CERAMICS INTERNATIONAL
(2021)
Article
Green & Sustainable Science & Technology
Jing Qian, Sen Zhao, Wenqiang Dang, Yuan Liao, Wen Zhang, Hui Wang, Lingling Lv, Lei Luo, Hai-Ying Jiang, Junwang Tang
Summary: Oxygen vacancy-rich C/TiO2 (OV-C/TiO2) samples prepared using Ti3C2 MXene as the precursor exhibit superior photocatalytic N-2 reduction performance, with OV-C/TiO2-600 showing the highest NH3 synthesis rates and photocarrier lifetime, as well as more efficient chemisoption of N-2.
ADVANCED SUSTAINABLE SYSTEMS
(2021)
Article
Materials Science, Multidisciplinary
Yan Huang, Shuang Liu, Ming-Ming Pei, Jia-Yi Li, Hai-Di Xu, Yao-Qiang Chen
Summary: In this study, a novel NOx adsorption-selective catalytic reduction bifunctional catalyst was developed to remove NOx emissions from diesel vehicles during the cold start period. The catalyst demonstrated improved NOx adsorption capacity while maintaining NH3-SCR activity through modification with alkaline H2O2. This research provides a new perspective for addressing the challenge of NOx emissions in the cold-start period.
Article
Materials Science, Multidisciplinary
Yan Huang, Shuang Liu, Ming-Ming Pei, Jia-Yi Li, Hai-Di Xu, Yao-Qiang Chen
Summary: In this study, a bifunctional catalyst was developed to remove NOx emissions from diesel vehicles during the cold-start period. The catalyst exhibited both NOx adsorption-storage performance and NH3-SCR activity, and was modified by alkaline H2O2 to improve its NOx adsorption capacity without decreasing the NH3-SCR activity.
Article
Materials Science, Multidisciplinary
Jianbing Yang, Xingzhi Pang, Jie Han, Mingjun Pang, Fenggui Wei, Wenchao Yang, Yongzhong Zhan
Summary: This study investigates the effects of vacancies on the mechanical, thermodynamic, and electronic properties of orthorhombic Ti3Sn compound through DFT calculations. Vacancies in Ti3Sn compound can enhance its thermodynamic stability and mechanical properties, with the position of the vacancies playing a significant role. Furthermore, vacancies also impact the electronic structure of Ti3Sn, affecting the strength of bonds and interactions between Ti and Sn atoms.
Article
Chemistry, Physical
Dawei Xu, Xingwei Wu, Yihan Song, Bin Liu
Summary: To address the issues of low carrier separation efficiency and large electron-transmission loss in the transfer process of BiVO4, this study explored the use of titanium carbide (Ti3C2) as a photoelectron-transfer agent in photocathodic protection applications. The research showed that Ti3C2 with a controlled accordion structure significantly improved the hydrophilicity and conductivity of epoxy resin. Additionally, self-assembled BiVO4/Ti3C2 microspheres were formed at a mass ratio of 1:2, leading to enhanced photocurrent density and potential drop compared to bare BiVO4. The improved performance was attributed to the increased hydrophilicity and conductivity of Ti3C2, as well as the interconnection structure that helped maintain long-term stability.
APPLIED SURFACE SCIENCE
(2023)
Article
Physics, Condensed Matter
Yinmei Yuan, Hu Jia, Chaoxiang Li, Liu Tang, Hong Zhang, Wei Sun
Summary: The study investigated the effects of vacancies on wurtzite AlN surfaces through CASTEP calculations, revealing that introducing vacancies led to a metallic characteristic with zero band gap. The presence of vacancies did not significantly impact the absorption and reflection of the AlN systems. The original systems were found to be ferrimagnetic, whereas the systems with vacancies exhibited non-magnetic behavior.
PHYSICA B-CONDENSED MATTER
(2021)
Article
Crystallography
Xingzhi Pang, Fenggui Wei, Dong Liu, Wenchao Yang, Yanjun Zhao, Jingwu Wu, Mingjun Pang, Jianbing Yang
Summary: This paper studied the effects of vacancy defects on the mechanical and electronic properties of Ti5Sn3 alloy. It was found that Ti vacancies increased the stiffness and hardness but increased brittleness, while Sn vacancies decreased the stiffness and hardness but increased toughness.
Article
Materials Science, Multidisciplinary
Jerzy Dryzek, Miroslaw Wrobel
Summary: The study found that with increasing annealing temperature, recrystallization of rolled molybdenum sheets occurred along with changes in positron annihilation characteristics. Dislocations and divacancies were observed through positron lifetime spectrum after deformation, while clusters with five vacancies were detected with the start of the recovery process of the deformed material above 200 degrees C. The step-like dependence of mean positron lifetime on temperature above 500 degrees C indicated recrystallization, which was confirmed by XRD measurements.
INTERNATIONAL JOURNAL OF REFRACTORY METALS & HARD MATERIALS
(2021)
Article
Chemistry, Multidisciplinary
Yu-Qi Zhou, Lifu Zhang, Hong-Li Suo, Weibo Hua, Sylvio Indris, Yaojie Lei, Wei-Hong Lai, Yun-Xiao Wang, Zhenpeng Hu, Hua-Kun Liu, Shu-Lei Chou, Shi-Xue Dou
Summary: Vacancies on a surface can enhance catalytic activity for hydrogen and oxygen evolution by altering the local electronic structure. Tuning cobalt vacancies to form clusters can increase the d-band level, improve electronic conductivity, and enhance adsorption, leading to highly efficient and stable water splitting reactions with low overpotentials in both acidic and alkaline environments.
ADVANCED FUNCTIONAL MATERIALS
(2021)
Article
Chemistry, Physical
Xiang Qin, Yunkang Ji, Lijuan Nong, Chendi Wang, Huiting Li, Chunyu Xie, Lijun Ji, Aiping Zhu
Summary: C/Ti3C2/(001)TiO2 hollow microspheres were prepared via the combination of the template method, self-assembly, and hydrothermal method. The microspheres exhibited anatase TiO2 nanosheets with oxygen vacancies and exposed active (001) facets on the spherical surface. C/Ti3C2/(001)TiO2-HMs showed higher TC removal efficiency (92.3%) compared to TiO2 (28.4%) and (001)TiO2/Ti3C2 (49.5%) due to the presence of oxygen vacancies, extended light absorption range, and promotion of electron-hole pair generation. The composite structure of C/Ti3C2/(001)TiO2 could suppress electron-hole pair recombination and prolong their lifetime, making it a potential choice for wastewater treatment.
COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS
(2023)
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)