Article
Chemistry, Physical
Gencai Guo, Siwei Luo, Chen Lai, Bangming Ming, Manqi You, Xiaolong Liu, Zongyu Huang, Xiaolin Wei, Ruzhi Wang, Jianxin Zhong
Summary: In this study, atom-doped regulation was proposed to repair vacancy defects in C3N and improve battery performance. Calculations showed that C and B atoms were more likely to appear. Doped C3N exhibited greatly improved Li ionic conductivity and binding energy compared to pristine C3N.
APPLIED SURFACE SCIENCE
(2022)
Article
Chemistry, Physical
Liang Zhao, Wenjin Luo, Zhijing Huang, Zihan Yan, Hui Jia, Wei Pei, Yusong Tu
Summary: Using first-principles calculations, we investigated the oxygen dissociation and oxidized structure on the pristine C3N monolayer in air. We found that the C3N monolayer has more O2 adsorption sites and stronger O2 adsorption compared to graphene. The most preferable dissociation pathway involves an intermediate state with chemisorbed O2, indicating that the C3N monolayer is more susceptible to oxidation. Additionally, the most stable oxidized structure is not produced by the most preferable dissociation pathway, but through a direct dissociation process. These findings deepen the understanding of the chemical stability of 2D carbon nitrides and can provide insights into surface chemical structure tailoring.
APPLIED SURFACE SCIENCE
(2023)
Article
Chemistry, Multidisciplinary
Ruochen Peng, Qu Zhou, Wen Zeng
Summary: This study investigated the adsorption and sensing behavior of industrial toxic gases by a Pd modified C3N monolayer based on first principles theory. The results showed that Pd doping in N-vacancy site was more stable, adsorption behavior belonged to chemisorption, and Pd-C3N exhibited potential application as a toxic gas sensor and adsorbent.
Article
Multidisciplinary Sciences
Artur P. Durajski, Konrad M. Gruszka, Pawel Niegodajew
Summary: New energy storage technologies focusing on magnesium-ion systems show good structural stability and electro-chemical performance, providing a potential path for future improvements of phosphorus-based anode materials for Mg-ion rechargeable batteries.
SCIENTIFIC REPORTS
(2021)
Article
Engineering, Electrical & Electronic
Guo-Xiang Chen, Xiao-Na Chen, Dou-Dou Wang, Guo An, Jian-Min Zhang
Summary: The study demonstrates that nonmetal doped alpha-AsP monolayer shows great potential as an efficient NO2 gas sensing material with high selectivity and sensitivity. The adsorption behavior of NO2 on the S doped alpha-AsP monolayer can be effectively influenced by applying external strain and electric field, providing a controllable method for gas storage and release.
MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING
(2022)
Article
Materials Science, Composites
Chucheng Luo, Xiangyang Zhou, Jing Ding, Herong Xu, XinMing Wang, Haoteng Yao, Jingjing Tang, Juan Yang
Summary: Molybdenum (Mo) doping has been found to enhance the electronic and crystal structure of Silicon (Si), improving its intrinsic conductivity. Mo-doped porous nanostructured Si (Mo-PNSi) anodes exhibit high specific capacity and cycling stability, even at high current densities, making them promising for practical applications.
COMPOSITES COMMUNICATIONS
(2021)
Article
Materials Science, Multidisciplinary
Mustafa M. Kadhim, Ammar Abdulkadhim, Safa K. Hachim, Sallal A. H. Abdullaha, Taleeb Zedan Taban, Ahmed Mahdi Rheima
Summary: By conducting density functional theory calculations, the adsorption of As2O3 on the surface of a two-dimensional C3N monolayer was investigated. The results showed that the C4N2 site on the C3N monolayer surface exhibited stronger adsorption ability for As2O3 compared to the C6 site. Additionally, the C3N monolayer demonstrated a recovery time of approximately 25.64 s at 298 K and 5.23 μs at 400 K for As2O3. The findings regarding charge transfer, adsorption stability, electronic and geometric structure confirmed the suitability of the C3N monolayer as an adsorbent for As2O3.
DIAMOND AND RELATED MATERIALS
(2023)
Article
Materials Science, Multidisciplinary
Matteo Zanfrognini, Nicola Spallanzani, Miki Bonacci, Elisa Molinari, Alice Ruini, Marilia J. Caldas, Andrea Ferretti, Daniele Varsano
Summary: In recent years, the application of mechanical stress has become a widespread experimental method to tune the electronic and optical properties of two-dimensional materials. In this work, we investigate the impact of uniaxial tensile strain along zigzag and armchair directions on the excitonic properties of graphene-like C3N. We develop a tight-binding Bethe-Salpeter equation framework based on a Wannier-function description of the frontier bands of the system and use it to compute both dark and bright excitons of C3N for different applied strain configurations.
Article
Chemistry, Physical
Jingjing He, Zhaoyong Jiao
Summary: The bilayer MoS2/C3N and trilayer C3N/MoS2/C3N heterostructures show excellent electrochemical performances and have potential as anode materials for Lithium-ion Batteries. The MoS2/C3N heterostructure exhibits good structural stability and electrical conductivity, with a low diffusion barrier for Li ions between its layers.
APPLIED SURFACE SCIENCE
(2022)
Article
Chemistry, Physical
Wen Cao, Qi Zhao, Lin Yang, Hao Cui
Summary: Based on first-principles theory, the study investigated the adsorption behavior of Ni-doped MoTe2 monolayer towards NOx, finding that Ni-MoTe2 exhibited better adsorption performance and potential for NOx sensing applications.
SURFACES AND INTERFACES
(2021)
Article
Chemistry, Physical
Deepak S. Gavali, Yoshiyuki Kawazoe, Ranjit Thapa
Summary: The ratio of C3N and graphene in multilayer heterostructures plays a significant role in defining Li-ion battery performance, with higher graphene content leading to increased specific capacity. The proposed 2D heterostructures show promise as future anode materials for LIB's, with implications for further development in the field.
JOURNAL OF COLLOID AND INTERFACE SCIENCE
(2022)
Article
Chemistry, Analytical
Yating Zhang, Zhanrui Zhang, Youyu Zhu, Ruiqi Wang, Ke Suo, Gang Lin, Nana Zhang
Summary: In this work, a novel FeS2-based material with a unique two-carbon encapsulated structure was designed to solve the problems of volume expansion and low conductivity of FeS2. The FeS2@NSC/SG composite showed excellent lithium storage performance, with reversible capacities of 944.6 mAh/g after 120 cycles at 0.1 A/g and 270.8 mAh/g after 500 cycles at 5 A/g. The excellent rate performance was attributed to the capacitive behavior dominated electrochemical behavior, providing new ideas for potential electrode materials.
JOURNAL OF ELECTROANALYTICAL CHEMISTRY
(2022)
Article
Green & Sustainable Science & Technology
Zechao Wu, Junhui Zhou, Didi Li, Zhimin Ao, Taicheng An, Guoxiu Wang
Summary: In this study, Al-doped Ti2CO2 (ATCO) is found to be a more effective adsorbent for inorganic toxic gases and volatile organic compounds based on density functional theory calculations. The mechanism of enhanced adsorption by ATCO is investigated, shedding light on a new avenue for designing and fabricating non-noble metal materials in the area of gas adsorbents.
SUSTAINABLE MATERIALS AND TECHNOLOGIES
(2021)
Article
Chemistry, Physical
Yuping Lv, Yaojie Wang, Haiming Zhang, Chunfeng Dai
Summary: This study investigated the optimized structures and electronic properties of novel C3N monolayers doped with carbon atoms, finding that electronic properties and structures of the nanosystems can be modulated after substitution. The carbon doped C3N structure exhibits semiconducting behavior, with NO2 molecule showing strong interaction with the system.
COMPUTATIONAL AND THEORETICAL CHEMISTRY
(2021)
Article
Chemistry, Physical
Ying Wei, Anwen Tang, Xiaojie He, Hong Chen, Huimin Yin, Yi Li, Yongfan Zhang, Shuping Huang
Summary: The potassium storage performance of UiO-66 derivatives was investigated using density functional theory calculations. The results showed that modifying the metal atoms in the UiO-66 nodes can affect the band gap and charge transfer processes. Proper modification can improve the electronic and ionic conductivity of UiO-66 when used as an anode material in potassium ion batteries.
JOURNAL OF PHYSICAL CHEMISTRY C
(2022)
Article
Chemistry, Physical
Peng Wang, Wei Nong, Yan Li, Hao Cui, Chengxin Wang
Summary: This study introduces strain engineering to design NRR electrocatalysts, achieving the goal of enhancing both activity and selectivity. The CuAu@2LCS catalyst with around 2 layers of atomic Cu skin shows the highest NH3 yield rate and Faradic efficiency in experiments.
APPLIED CATALYSIS B-ENVIRONMENTAL
(2021)
Article
Chemistry, Physical
Wei Nong, Shihan Qin, Fan Huang, Haikuan Liang, Zhen Yang, Chenze Qi, Yan Li, Chengxin Wang
Summary: A robust empirical rule was proposed to estimate credible limiting potentials for NRR over 104 C3N-supported SACs, showing a clear scaling relationship with adsorption free energies of key reaction intermediates. High-performance SACs with moieties of CrC2N2, CrC4, MnC4 and OsC4 were identified with competitive limiting potentials.
Article
Chemistry, Physical
Jian Su, Wei Nong, Huawei Song, Yan Li, Chengxin Wang
Summary: Theoretical calculation shows that non-equivalent cobalt doping can significantly improve the electrochemical properties of iron fluoride cathode. This is achieved by modifying electron-/ion-conductivity and increasing active sites, leading to enhanced Li-storage capability and cyclability.
JOURNAL OF ALLOYS AND COMPOUNDS
(2021)
Article
Chemistry, Physical
Zhihao Wang, Zhihao Zeng, Wei Nong, Zhen Yang, Chenze Qi, Zhengping Qiao, Yan Li, Chengxin Wang
Summary: The study suggests that metallic C5N monolayers exhibit excellent performance in suppressing the shuttle effect in lithium-sulfur batteries, with O-C5N serving as a bifunctional anchoring material showing strong adsorption capability and catalytic performance, while H-C5N efficiently promotes the formation and dissociation of Li2S. This opens up possibilities for designing 2D metallic carbon-based anchoring materials for further research in lithium-sulfur batteries.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Chemistry, Multidisciplinary
Zhihao Zeng, Wei Nong, Yan Li, Chengxin Wang
Summary: The study explores the Li2S oxidation processes over MN4@G catalysts and identifies three key parameters related to Li2S decomposition, which can serve as efficient descriptors. Two excellent SACs, MoN4@G and WN4@G, are screened using these parameters to enhance the redox kinetics of Li2S. This method can be extended to a wider range of SACs for efficient catalyst design in Li-S batteries and beyond.
Article
Chemistry, Multidisciplinary
Yong Wang, Wei Nong, Na Gong, Teddy Salim, Mingchuan Luo, Teck Leong Tan, Kedar Hippalgaonkar, Zheng Liu, Yizhong Huang
Summary: This study reports a simple, surfactant-free, and efficient synthesis method for carbon-encapsulated FeNi nanoalloys with excellent electrocatalytic performance for oxygen evolution reaction. The method allows precise control of size and composition, and can be extended to various types of nanoalloys.
Article
Chemistry, Physical
Yan Li, Wei Nong, Zhihao Zeng, Chengxin Wang
Summary: By investigating heteroatoms-doped reduced graphene oxides, the degradation mechanism of acidic ORR performance of carbon-based metal free catalysts (CMFCs) is found to be correlated with the oxygen-baring defects in the carbon sp(2) lattice. The study suggests a new design strategy for CMFCs independent on doping strategy.
ADVANCED ENERGY MATERIALS
(2023)
Article
Chemistry, Physical
Chenhui Wang, Fan Huang, Haikuan Liang, Wei Nong, Fei Tian, Yan Li, Chengxin Wang
Summary: Electrocatalysis is an essential process in energy storage and conversion devices. The strain effect has been investigated to enhance the performance of single-atom catalysts (SACs). In this study, high throughput calculations were performed to explore the catalytic performance of SACs with MN4 configuration for electrochemical reactions. The results showed that Os@BNNC exhibited the highest catalytic activity for the nitrogen reduction reaction (NRR), while Co@BNNC and Sn@BNNC showed excellent catalytic activity for the oxygen reduction reaction (ORR) and oxygen evolution reaction (OER), respectively. The findings suggest that controlling the adsorption energy of N-2 and O-2 molecules is crucial for improving the catalytic activity of SACs.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Nanoscience & Nanotechnology
Wei Nong, Haikuan Liang, Shihan Qin, Yan Li, Chengxin Wang
ACS APPLIED MATERIALS & INTERFACES
(2020)
Article
Chemistry, Physical
Qi-Wen Chen, Ze-Qing Guo, Jian-Ping Zhou
Summary: Multifunctional continuous solid solutions NFMTO-x were successfully synthesized via a one-step hydrothermal method by controlling the ratio of Mg and Fe. The NFMTO-x materials exhibited enhanced visible light response, effective adsorption and photocatalytic degradation of organic pollutants, CO2 methanation capability, and easy recyclability due to their magnetic properties. This research provides a significant multifunctional material for water purification.
APPLIED SURFACE SCIENCE
(2024)
Review
Chemistry, Physical
George E. Stan, Maziar Montazerian, Adam Shearer, Bryan W. Stuart, Francesco Baino, John C. Mauro, Jose M. F. Ferreira
Summary: Bioactive glasses have the ability to form strong bonds with tissues and release therapeutic ions. However, their biomechanical compatibility limits their use in load-bearing applications. The use of magnetron sputtering technology to fabricate BG coatings shows promise in improving their efficacy and potential for application.
APPLIED SURFACE SCIENCE
(2024)
Article
Chemistry, Physical
Zhaoxuan Wang, Zhicheng Yan, Zhigang Qi, Yu Feng, Qi Chen, Ziqi Song, Meng Huang, Peng Jia, Ki Buem Kim, Weimin Wang
Summary: The corrosion behavior of Fe-60 and Fe-83 ribbons in 0.6 M NaCl was studied. Fe-60 exhibited a local corrosion mode and formed a stable passivation film with higher corrosion resistance, while Fe-83 showed a combination of local and global corrosion modes and had lower corrosion resistance. Controlling the precipitation of nanocrystalline phases and increasing the POx content in the passivation film significantly improved the corrosion resistance of Fe-based glassy alloys.
APPLIED SURFACE SCIENCE
(2024)
Article
Chemistry, Physical
Hao-Kai Peng, Sheng-Yen Zheng, Wei-Ning Kao, Ting-Chieh Lai, Kai-Sheun Lee, Yung- Hsien Wu
Summary: This study investigates the effects of high energy/fluence proton radiation on the performance of HfZrOx-based FeFETs memory with different Zr content. The results show that the characteristics of FeFETs are influenced by proton radiation, and the extent of the influence depends on the Zr content. FeFETs with 50% Zr content exhibit minimal changes in memory window and demonstrate good endurance and retention performance.
APPLIED SURFACE SCIENCE
(2024)
Article
Chemistry, Physical
Zongyi Yue, Guangyi Wang, Zengguang Huang, Sihua Zhong
Summary: In this study, AZO and ITO films were successfully tuned as excellent passivation layers for c-Si surfaces, achieving effective minority carrier lifetime and outstanding optical properties through the optimization of annealing temperature and interfacial silicon oxide.
APPLIED SURFACE SCIENCE
(2024)
Article
Chemistry, Physical
Martin Hruska, Jan Kejzlar, Jaroslav Otta, Premysl Fitl, Michal Novotny, Jakub Cizek, Oksana Melikhova, Matej Micusik, Peter Machata, Martin Vrnata
Summary: This paper presents a detailed study on the hydrogen sensing capabilities of highly nanoporous black gold films. The films exhibit fast response and recovery times at low temperatures. Different levels of nanoporosity were prepared and tested to investigate the sensing properties, and it was found that nanoporous black gold is suitable for hydrogen sensing. The sensitivity of the film depends on its nanoporosity.
APPLIED SURFACE SCIENCE
(2024)
Article
Chemistry, Physical
Yupu Wang, Gaofeng Teng, Chun To Yiu, Junyi Zhu
Summary: In the study of BM-SCO and HSCO thin films, it was found that H vacancies tend to prefer sites near the external surface or oxygen vacancy channels (OVCs), while H interstitials prefer sites of oxygen on a layer that contains six-fold coordinated Co. These findings not only enrich the understanding of complex surface phenomena of defect formation but also provide an explanation for the reversibility during phase transformation.
APPLIED SURFACE SCIENCE
(2024)
Article
Chemistry, Physical
Jiafeng Lu, Linping Teng, Qinxiao Zhai, Chunhua Wang, Matthieu Lancry, Ye Dai, Xianglong Zeng
Summary: In this study, we achieved full control of fiber nanograting orientation by manipulating laser polarization, and tailored space variant fiber nanogratings, which expanded the diversity in fiber nanograting engineering.
APPLIED SURFACE SCIENCE
(2024)
Article
Chemistry, Physical
Yibo Liu, Yujie Tao, Yue Liu, Qi Sun, Qinrong Lin, Kexin Kang, Qinghua Zhang, Qingjie Sun
Summary: This study investigates the wettability of the Ti-Cu-Fe multi-metal system, specifically the wetting behaviors of CuSi3 droplets on TC4 and 304SS plates. The results show that the CO2 + Ar gas atmosphere significantly affects interfacial mass transfer, thus influencing the wettability of the systems.
APPLIED SURFACE SCIENCE
(2024)
Article
Chemistry, Physical
Jimei Liu, Fei Wang, Rong Guo, Yuqi Liu, Mengyu Zhang, Jaka Sunarso, Dong Liu
Summary: This study developed Co/MXene composites with anti-corrosion properties by varying the cobalt content. These composites exhibited remarkable electromagnetic absorption performance and high resistance to corrosion under various corrosive conditions. The study also revealed the mechanism of electron transfer from cobalt to MXene and the electromagnetic dissipation behavior originated from polarization loss alone.
APPLIED SURFACE SCIENCE
(2024)
Article
Chemistry, Physical
Moujie Huang, Yongsong Ma, Jingbo Yang, Lingyun Xu, Hangqi Yang, Miao Wang, Xin Ma, Xin Xia, Junhao Yang, Deli Wang, Chuang Peng
Summary: Strong metal-support interactions (SMSIs) are important for enhancing catalytic activities and stability in thermal catalysis. This study demonstrates a method to create SMSIs in electrocatalysis using carbon nanotubes and Ru nanoparticles, resulting in excellent catalytic activity and stability.
APPLIED SURFACE SCIENCE
(2024)
Article
Chemistry, Physical
Ravi Trivedi, Brinti Mondal, Nandini Garg, Brahmananda Chakraborty
Summary: This study explores the potential of biphenylene as a nanocarrier for the delivery of the anticancer drug cisplatin. It is found that biphenylene offers physical stability, rapid release rate, solubility, and bio-compatibilities compared to other nanocarriers. The adsorption of cisplatin on the surface of biphenylene involves charge transfer from cisplatin to biphenylene. The drug is shown to be released at body temperature in an acidic environment. Biphenylene also exhibits excellent cytotoxicity activity and cellular uptake of the drug. Overall, biphenylene shows promise as a potential nanocarrier for cisplatin delivery.
APPLIED SURFACE SCIENCE
(2024)
Article
Chemistry, Physical
Hyun Jeong, Hyeong Chan Suh, Ga Hyun Cho, Rafael Salas-Montiel, Hayoung Ko, Ki Kang Kim, Mun Seok Jeong
Summary: In this study, a potential platform to enhance Raman scattering and increase the number of observable Raman modes in monolayer transition metal dichalcogenides (TMDs) was proposed. The platform consisted of large-scale arrays of gold micropillars (MPs), which were able to enhance the Raman intensity of TMDs and make difficult-to-detect Raman modes observable. The platform showed great industrial advantages and wide applicability due to its low cost, simple process, large controllable area, and short process time.
APPLIED SURFACE SCIENCE
(2024)
Article
Chemistry, Physical
Yasir Abbas, Shafqat Ali, Sajjad Ali, Waqar Azeem, Zareen Zuhra, Haoliang Wang, Mohamed Bououdina, Zhenzhong Sun
Summary: In this study, FeOx@SPNO-C core-shell nanospheres as a catalyst for degradation of sulfamethoxazole (SMX) were successfully synthesized. The synergistic interaction between FeOx and SPNO-C, high carbon charge density, and the presence of C = O groups and N/Fe-Nx sites were found to be key factors for the enhanced degradation of SMX.
APPLIED SURFACE SCIENCE
(2024)
Article
Chemistry, Physical
Qiaoting Yang, Yuxiao Gong, Yan Qian, Zhou-Qing Xiao, Serge Cosnier, Xue-Ji Zhang, Robert S. Marks, Dan Shan
Summary: This study proposes a hierarchical confinement strategy to design Prussian blue nanoparticles (PB NPs) with satisfactory electrocatalytic ability and stability. The catalytic synthesis of PB NPs is achieved through a hydrothermal process, and the as-prepared PB@NH2MIL exhibits efficient electronic transmission and enhanced electrocatalytic properties.
APPLIED SURFACE SCIENCE
(2024)
