Article
Chemistry, Multidisciplinary
Gang Zhao, Yupeng Xing, Shuhua Hao, Xijin Xu, Wenxuan Ma, Jinghua Guo
Summary: This study investigated the influence of fluorination and hydroxylation on the band gap of carbon nitride (CN) photocatalysts using first theoretical principles. The synthesized F-CN photocatalyst showed improved properties compared to traditional CN photocatalysts, with enhancements in morphology, structure, composition, specific surface area, visible light absorption response, and photo-induced carrier life. The findings provide valuable insights for the development of CN photocatalysts.
CHINESE CHEMICAL LETTERS
(2021)
Article
Chemistry, Physical
Shankara S. Kalanur, Young Jae Lee, Hyungtak Seo, Bruno G. Pollet
Summary: This study investigates the introduction of hole trap states in bismuth vanadate (BiVO4) by tantalum (Ta) doping, which leads to enhanced photoelectrochemical (PEC) water-splitting activity. The doping of Ta alters the structure and chemical surroundings of BiVO4, forming hole trap states and causing lattice distortions. The photocurrent is significantly increased to 4.2 mA cm(-2) with an efficiency of 96.7%. DFT calculations confirm the decrease in optical band gap and the activation of hole trap states with the contribution of Ta, increasing charge separation and carrier density.
JOURNAL OF COLLOID AND INTERFACE SCIENCE
(2023)
Article
Engineering, Environmental
Tairan Wang, Tao Wan, Songsong He, Jian Wang, Mingrui Yu, Yang Jia, Qi Tang
Summary: Structural and surface defects engineering in graphitic carbon nitride (g-C3N4) through carboxyl group modification greatly enhances its photocatalytic activity. The introduction of carboxyl groups onto g-C3N4 increases the surface area and pore volume, improves visible light absorption, and enhances the separation and migration of photogenerated carriers. The modified g-C3N4 exhibits high photocatalytic degradation of bisphenol A (BPA) and excellent stability with active oxygen and holes identified as the main active species.
JOURNAL OF ENVIRONMENTAL CHEMICAL ENGINEERING
(2023)
Article
Chemistry, Physical
Yili Zhang, Yongchun Zhao, Zhuo Xiong, Rihong Xiao, Tian Gao, Pengfei Liu, Jing Liu, Junying Zhang
Summary: Iodine-doped Bi2MoO6 nanomaterials prepared in this study showed significantly improved photocatalytic oxidation efficiency under visible light in N-2 + 4% O-2 atmosphere, mainly due to the iodine doping changing the band gap of the catalyst and accelerating the separation rate of photoinduced carriers. Additionally, flue gas components of SO2 and NO played a promoting role in mercury removal.
JOURNAL OF COLLOID AND INTERFACE SCIENCE
(2022)
Article
Multidisciplinary Sciences
John P. Perdew, Adrienn Ruzsinszky, Jianwei Sun, Niraj K. Nepal, Aaron D. Kaplan
Summary: Strong correlations within a symmetry-unbroken ground-state wavefunction may manifest in approximate density functional theory as symmetry-broken spin densities or total densities, arising from soft modes of fluctuations such as spin-density or charge-density waves. An approximate density functional that breaks symmetry can be more revealing than an exact functional that does not, with examples including the stretched H-2 molecule, antiferromagnetic solids, and the static charge-density wave/Wigner crystal phase of a low-density jellium. Time-dependent density functional theory quantitatively shows that the static charge-density wave is a soft plasmon, with the frequency of a related density fluctuation dropping to zero.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
(2021)
Article
Chemistry, Physical
Al Rey Villagracia, Hui Lin Ong, Dhan Shemaiah Bayasen, Hsin Lin, Melanie David, Nelson Arboleda
Summary: The study introduced impurities such as calcium, potassium, and magnesium into planar aluminene, finding that these interstitial dopants can affect hydrogen adsorption behavior, enhancing hydrogen storage performance. This chemisorption was validated by density functional theory, demonstrating the potential of these materials for hydrogen storage.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2021)
Article
Chemistry, Inorganic & Nuclear
Mei-Hua Yan, Jun Wang, Lu Lu, Wen Zhong, Xiao-Long Zhong, Wei Zhang, Devyani Srivastava, Abhinav Kumar, Hiroshi Sakiyama, Mohd. Muddassir
Summary: Three new Cd(II) coordination polymers were synthesized hydrothermally by changing the nature of dicarboxylate regulator, leading to the formation of two different 2D layer networks. These polymers showed excellent photocatalytic properties in the degradation of antibiotic nitrofurantoin.
Article
Chemistry, Physical
Yang Zhang, Yali Zhang, Yaoguo Huang, Yun Jia, Linlin Chen, Yubo Pan, Ming Wang
Summary: This study used Me (Mn, Fe)-N co-doping to enhance the treatment efficiency of TiO2/SiO2 on cyanide wastewater, with the most efficient catalytic performance found in materials co-doped with Mn-N. The presence of new electronic states and enhanced transfer of photogenerated carriers were key factors contributing to the improved photocatalytic performance.
JOURNAL OF ALLOYS AND COMPOUNDS
(2021)
Article
Chemistry, Physical
Michael Zambrano-Angulo, Ricardo Pino-Rios, Eduardo Pino-Lopez, Gloria Cardenas-Jiron
Summary: The performance of lithium oxide (LO)-modified titanium dioxide (TiO2) as a photocatalyst was investigated using density functional theory (DFT). The results showed that the adsorption of LO influenced the electronic structure of TiO2, resulting in improved reactivity and decreased bandgap energy. The main absorption band also shifted towards visible light, indicating the potential of LO-TiO2 as a visible light-activated photocatalyst.
SURFACES AND INTERFACES
(2023)
Article
Materials Science, Multidisciplinary
Hua Jiao, Xuerui Zhou, Sen Song, Jiechen Jin, Xinyuan Zhang, Yufei Tang, Kang Zhao
Summary: In this study, the tetragonal phase barium titanate (T-BT) with (101) facet was prepared and modified by photodeposition to obtain T-BT/Ag composite material. The experimental results showed that T-BT/Ag had better photocatalytic degradation performance.
MATERIALS SCIENCE AND ENGINEERING B-ADVANCED FUNCTIONAL SOLID-STATE MATERIALS
(2023)
Article
Chemistry, Multidisciplinary
Jian Li, Amine Slassi, Xu Han, David Cornil, Minh-Huong Ha-Thi, Thomas Pino, Damien P. Debecker, Christophe Colbeau-Justin, Jordi Arbiol, Jerome Cornil, Mohamed Nawfal Ghazzal
Summary: Graphdiyne, with its high pi-conjugated structure and direct bandgap, meets the requirements for photocatalysis. By tuning the bandgap through H-substitution, the interfacial charge separation can be promoted and photocatalytic performance can be improved. Hybridizing GDY and H-GDY with TiO2 leads to enhanced H-2 generation due to efficient electron and hole separation.
ADVANCED FUNCTIONAL MATERIALS
(2021)
Article
Engineering, Chemical
Jieyi Yang, Zhiling Huang, Yue Meng, Zheming Ni, Bo Xie, Shengjie Xia
Summary: Fe-doped MoO2 catalyst (Fe-MoO2) is synthesized for photocatalytic nitrogen reduction (pNRR) to improve the adsorption and activation ability of nitrogen molecules. The activity of Fe-MoO2 for pNRR is 2.5 times higher than pristine MoO2, and the activity decreases by only 10% after three cycles.
SEPARATION AND PURIFICATION TECHNOLOGY
(2023)
Article
Chemistry, Multidisciplinary
Zhe Tang, Runze Liu, Junsheng Chen, Daoyuan Zheng, Panwang Zhou, Siping Liu, Tianxin Bai, Kaibo Zheng, Keli Han, Bin Yang
Summary: This study proposes a novel strategy based on energy transfer to achieve efficient and long-lived phosphorescence by transferring triplet self-trapped excitons to Mn2+ dopants in CsCdCl3 perovskite materials. The doped CsCdCl3 exhibits high emission efficiency and long afterglow duration, with anti-thermal quenching properties. In-depth studies and calculations provide evidence for the mechanism of the anti-thermal quenching emission.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2022)
Article
Chemistry, Physical
Tianwu Liu, Huimin Li, Jiaqi Gao, Shihao Ding, Xuguang Liu, Husheng Jia, Jinbo Xue
Summary: This study reveals the mechanism of oxygen vacancies in enhancing the photocatalytic CO2 reduction performance of BWO through density functional theory calculations and experimental measurements, providing new insights for designing defective systems with higher photocatalytic activity.
APPLIED SURFACE SCIENCE
(2022)
Article
Chemistry, Multidisciplinary
Maarten Stam, Indy du Fosse, Ivan Infante, Arjan J. Houtepen
Summary: This study provides theoretical insight into the effect of electron charging on InP QDs and proposes a method to avoid trap state formation during the charging process.
Article
Chemistry, Physical
J. Zamora, T. Bautista, N. S. Portillo-Velez, A. Reyes-Montero, H. Pfeiffer, F. Sanchez-Ochoa, H. A. Lara-Garcia
Summary: Experimental and DFT studies were conducted on the structural, magnetic, and optical properties of RFeO3 perovskites. The perovskites exhibited an orthorhombic crystal structure and weak ferromagnetic behavior. They were confirmed to be semiconductors with a bandgap of approximately 2.1 eV.
JOURNAL OF ALLOYS AND COMPOUNDS
(2024)
Article
Chemistry, Physical
Xianxiang Lv, Jing Jin, Weiguang Yang
Summary: By depositing TiN and TiO2 surface layers on AlSi films, the electrochemical performance of silicon-based anodes can be significantly improved, suppressing volume expansion and promoting the formation of a stable SEI layer.
JOURNAL OF ALLOYS AND COMPOUNDS
(2024)
Article
Chemistry, Physical
Sharafat Ali, Haider Ali, Syedul Hasnain Bakhtiar, Sajjad Ali, Muhammad Zahid, Ahmed Ismail, Pir Muhammad Ismail, Amir Zada, Imran Khan, Huahai Shen, Rizwan Ullah, Habib Khan, Mohamed Bououdina, Xiaoqiang Wu, Fazal Raziq, Liang Qiao
Summary: The construction and optimization of redox-heterojunctions using a bifunctional phosphate as an electron-bridge demonstrated significant improvements in photo catalytic activity, including enhanced dispersion, reduced interfacial migration resistance, and increased abundance of active-sites.
JOURNAL OF ALLOYS AND COMPOUNDS
(2024)
Article
Chemistry, Physical
Ren-Ni Luan, Na Xu, Chao-Ran Li, Zhi-Jie Zhang, Yu-Sheng Zhang, Jun Nan, Shu-Tao Wang, Yong-Ming Chai, Bin Dong
Summary: Extensive research has revealed that oxygen evolution reaction (OER) in alkaline conditions involves dynamic surface restructuring. The development and design of sulfide/oxide pre-catalysts can reasonably adjust the composition and structure after surface reconstruction, which is crucial for OER. This study utilized a simple two-step hydrothermal method to achieve in situ S leaching and doping, inducing the composition change and structure reconstruction of CoFe oxides. The transformed FeOOH and CoOOH exhibited excellent OER activity and could be easily mass-produced using low-cost iron based materials and simple methods.
JOURNAL OF ALLOYS AND COMPOUNDS
(2024)
Article
Chemistry, Physical
Jun'an Lai, Daofu Wu, Peng He, Kang An, Yijia Wang, Peng Feng, WeiWei Chen, Zixian Wang, Linfeng Guo, Xiaosheng Tang
Summary: Zero-dimensional organic-inorganic metal halides (OMHs) are gaining attention in the fabrication of light-emitting diodes due to their broad emission band and high photoluminescence quantum yield. This work synthesized a zero-dimensional organic tetraphenylphosphonium bismuth chloride (TBC) that showed efficient blue light emission, with the emission mechanism attributed to the transition of Bi3+ ions. White light-emitting diodes (WLEDs) were fabricated using TBC, along with green-emitting and red-emitting single crystals, achieving single-component white emissions. These findings demonstrate the different emission mechanism of ns2 ions-based OMHs and highlight the potential of bismuth-based OMHs in WLEDs applications.
JOURNAL OF ALLOYS AND COMPOUNDS
(2024)
Article
Chemistry, Physical
Xuewei Liang, Yunhai Su, Taisen Yang, Zhiyong Dai, Yingdi Wang, Xingping Yong
Summary: The revolutionary design concept of high-entropy alloys has brought new opportunities and challenges to the development of advanced metal materials. In this work, AlCrCuFe2NiTix high-entropy flux cored wires were prepared by combining the design idea of a high-entropy alloy with the characteristics of flux cored wire. AlCr-CuFe2NiTix high-entropy surfacing alloys were prepared using gas metal arc welding technology. The wear properties of the alloys were analyzed, and the phase composition, microstructure, strengthening mechanism, and wear mechanism were discussed. The results show that the alloys exhibit a dendritic microstructure with BCC/B2 + FCC phases. Increasing Ti content leads to the precipitation of Laves phase. The alloys show improved microhardness and wear resistance due to the precipitation of coherent B2 and Laves phases. However, excessive Ti addition results in the increase of Laves phase and reduced wear resistance of the alloys.
JOURNAL OF ALLOYS AND COMPOUNDS
(2024)
Article
Chemistry, Physical
M. Vadivel, M. Senthil Pandian, P. Ramasamy, Qiang Jing, Bo Liu
Summary: This work presents the enhanced photocatalytic and electrochemical performance of g-C3N4 assisted PAA on CoFe2O4 ternary nanocomposites. The incorporation of PAA and g-C3N4 improves the separation efficiency of photogenerated charge carriers, resulting in superior photocatalytic degradation and high specific capacitance values.
JOURNAL OF ALLOYS AND COMPOUNDS
(2024)
Article
Chemistry, Physical
Vibhu T. Sivanandan, Ramany Revathy, Arun S. Prasad
Summary: In this study, pure and doped cobalt ferrite nanoparticles were prepared using the sol-gel auto-combustion method with the aid of lemon juice as eco-fuel. The crystal structure, lattice parameter, crystallite size, microstrain, optical parameters, and room temperature magnetic properties of the samples were analyzed. The effect of doping on the magnetic properties was also investigated.
JOURNAL OF ALLOYS AND COMPOUNDS
(2024)
Article
Chemistry, Physical
Qing Guo, Bowen Zhang, Benzhe Sun, Yang Qi
Summary: This study prepared ZnO films with various nonpolar preferred orientations using conventional chemical bath deposition method and characterized their growth process and mechanism. It was found that the type and concentration of nitrate could control the preferred orientation and surface roughness of ZnO films. Additionally, ZnO films with different preferred orientations exhibited different optical properties.
JOURNAL OF ALLOYS AND COMPOUNDS
(2024)
Article
Chemistry, Physical
Chong Zhang, Yan Liu, Zhaoyan Wang, Hang Yang
Summary: In this study, six bimetallic FeCo particles were synthesized via the hydrothermal method at different Fe:Co ratios. The Fe:Co ratio not only modulates the composition of the particles but also influences their structure and magnetic properties. The FeCo alloys showed a transformation from an Fe-based structure to a Co-based structure with increasing Co content. The Fe:Co ratio of 1:1 and 3:1 resulted in particles with the highest and lowest saturation magnetization, respectively.
JOURNAL OF ALLOYS AND COMPOUNDS
(2024)
Article
Chemistry, Physical
Jianning Zhang, Jing Li, Yiren Wang, Xiaodong Mao, Yong Jiang
Summary: We conducted a study on the formation of ultra-fine Y-Ti-Ta-O nano-oxides in Ta+B micro-alloyed 13CrWTi-ODS alloys using electron microscopy and first-principles calculations. The Y-Ti-Ta-O nano-oxides were found to be mainly Y2(Ti,Ta)2O7, with an average size of 7 nm and a number density of 6.8 x 1023 m-3. Excess boron was found to enhance the adhesion of some low-sigma grain boundaries but weaken the Fe/Y2Ti2O7 interface, while excess tantalum enhanced the Fe/Y2Ti2O7 interface but caused serious degradation of grain boundaries.
JOURNAL OF ALLOYS AND COMPOUNDS
(2024)
Article
Chemistry, Physical
Yirong Fang, Pei Cheng, Hang Yuan, Hao Zhao, Lishu Zhang
Summary: A new composite system of nitrogen-doped reduced graphene oxide and black phosphorus quantum dots has been developed for tumor therapy, showing improved electrochemical properties and stability. The system generates hydrogen peroxide and hydroxyl radical to effectively kill tumor cells.
JOURNAL OF ALLOYS AND COMPOUNDS
(2024)
Article
Chemistry, Physical
Xiufang Qin, Yuanli Ma, Hui Zhang, Ting Zhang, Fang Wang, Xiaohong Xu
Summary: The structure and magnetism of cobalt ferrites after Mn2+-Tb3+ co-doping were studied. Co-doped samples exhibited cubic spinel structure and spherical shape of ferrite nanoparticles. The redistribution of Co2+ and Fe3+ ions between octahedral and tetrahedral sites was observed due to Mn2+-Tb3+ co-doping. The coercivity and magnetization saturation of co-doped samples were significantly improved, leading to a maximum energy product that is 190% higher than that of the un-doped sample.
JOURNAL OF ALLOYS AND COMPOUNDS
(2024)
Article
Chemistry, Physical
Ho Yeon Lee, Wonjong Yu, Yoon Ho Lee
Summary: Recently, there has been an increasing interest in developing ultra-fine nanostructured electrodes with extensive reaction areas to enhance the performance and low-temperature operation of solid oxide fuel cells. The use of a refined approach involving co-sputtering metal alloys and oxide targets has demonstrated the feasibility of nano-columnar structures in perovskite-based electrodes, expanding the temperature range of thin film electrodes. This study systematically examines the effects of chamber pressure control in the co-sputtering process and identifies the intricate relationship between sputtering pressure and film structure. By fine-tuning the columnar growth in the electrode, significant improvements in performance and thermo-mechanical properties were achieved, resulting in high-performance all-sputtered solid oxide fuel cells.
JOURNAL OF ALLOYS AND COMPOUNDS
(2024)
Article
Chemistry, Physical
Qianyun Bai, Xiaoxiao Yan, Da Liu, Kang Xiang, Xin Tu, Yanhui Guo, Renbing Wu
Summary: This study proposes a simple method to develop a non-precious transition metal-based electrocatalyst with high catalytic activity and robustness for the hydrogen evolution reaction. The as-synthesized electrode exhibits a low overpotential and high current density, indicating its potential in energy conversion.
JOURNAL OF ALLOYS AND COMPOUNDS
(2024)