Article
Engineering, Environmental
Zihao Li, Sheng Dai, Lei Ma, Zan Qu, Naiqiang Yan, Junhua Li
Summary: Supported platinum particles with strong metal-support interaction (SMSI) can greatly enhance the catalytic activity, as demonstrated by the Pt/Fe2O3 cubes synthesized by in situ reductions on Fe2O3 cubes. The synergy between Pt particles and Fe2O3 cubes was found to significantly boost the NO oxidation performance.
CHEMICAL ENGINEERING JOURNAL
(2021)
Article
Engineering, Environmental
Xiaomin Cheng, Xiao Wang, Cheng Ma, Jitong Wang, Wenming Qiao, Licheng Ling
Summary: The schistose-like Mn-Co oxides synthesized by thermal decomposition of inorganic salts show high conversion rates and stability as catalysts for low-temperature NO oxidation.
JOURNAL OF ENVIRONMENTAL CHEMICAL ENGINEERING
(2022)
Article
Chemistry, Multidisciplinary
Yujia Huo, Hongqing Zhu, Xin He, Shuhao Fang, Wei Wang
Summary: This study used density functional theory to calculate the thermokinetic parameters of coal molecules with and without H2O, showing that different oxygen functional groups have different effects on the adsorption strength and activation energy of H2O.
Article
Chemistry, Physical
Hong Wen, Jing-yao Liu
Summary: The study focused on developing a Pd-1/Cu2O(110) single-atom catalyst to enhance the selectivity of Cu2O for N-2, and compared the catalytic performance of the two catalysts using density functional theory and microkinetic models. The results demonstrated that Pd doping significantly improved NO conversion rate and CO2 formation rate, achieving higher N-2 selectivity on the Pd-1/Cu2O(110) surface.
JOURNAL OF PHYSICAL CHEMISTRY C
(2021)
Review
Chemistry, Physical
Ruiyang Chen, Zhengzi Sun, Christopher Hardacre, Xingfu Tang, Zhiming Liu
Summary: This article reviews the current progress in the catalytic oxidation of formaldehyde, discussing the relationship between catalyst structure and reaction mechanism as well as the factors influencing catalyst activity. The article also presents future research prospects in this field.
CATALYSIS REVIEWS-SCIENCE AND ENGINEERING
(2022)
Article
Energy & Fuels
Yang Yu, Xiaoyu Li, Ruihua Zhao, Hao Liu, Juan Chen
Summary: The characteristics and surface transformation of metal oxides capturing SeO2 were investigated using density functional theory (DFT). The study revealed differences in the adsorption capacity of various metal oxides and the instability of adsorption products. It was found that Fe top sites act as active adsorption sites for Se0.
Article
Chemistry, Multidisciplinary
Sotirios Mavrikis, Samuel C. Perry, Pui Ki Leung, Ling Wang, Carlos Ponce de Leon
Summary: The electrochemical production of H2O2 is gaining popularity as a green alternative, with focus on both the oxygen reduction reaction and water oxidation reaction. A thorough understanding of the mechanisms and reaction pathways for water oxidation is essential for improving H2O2 production rates and efficiency.
ACS SUSTAINABLE CHEMISTRY & ENGINEERING
(2021)
Article
Engineering, Environmental
Zhen Chen, Haibo Yin, Rong Wang, Yue Peng, Changfu You, Junhua Li
Summary: This study demonstrates that photocatalysis is a feasible option for controlling low-concentration NO emissions from industrial burning facilities. Distributing plasmonic silver particles with the (111) orientation uniformly on the Ti-O termination of the SrTiO3 (STO) (100) plane significantly increases the NO conversion rate and reduces the formation of toxic NO2. This high performance is attributed to the unique property of the localized surface plasmonic resonance of silver particles and the formation of a heterojunction.
ENVIRONMENTAL SCIENCE & TECHNOLOGY
(2022)
Article
Chemistry, Physical
Chi Zhang, Xiurong Yang, Zihan Zhang, Jiachen Li, Wujing Jin, Haixia Ma
Summary: In this study, the decomposition mechanism of ammonium perchlorate (AP) on graphitic carbon nitride (g-C3N4) catalyst was investigated using density functional theory calculation. The main decomposition pathway of AP was found to be HClO4 -> ClO3- -> ClO2- -> ClO- -> Cl-. Additionally, the oxidation of g-C3N4 surface weakened its catalytic capacity for AP decomposition but enhanced its catalytic capacity for the adsorption and dehydrogenation of NH3.
SURFACES AND INTERFACES
(2022)
Review
Engineering, Environmental
Cangpeng Shan, Yunchong Wang, Jianbo Li, Qian Zhao, Rui Han, Caixia Liu, Qingling Liu
Summary: This article systematically summarizes the recent advances in the application of spinel oxides for VOCs catalytic oxidation. The design strategies, reaction mechanisms, and degradation pathways of different types of VOCs on spinel oxides are detailed. The characteristic requirements of spinel oxides for various VOCs purification are analyzed, and practical applications and future prospects are discussed to guide the rational design of spinel-based catalysts for VOCs purification and deepen the understanding of reaction mechanisms.
ENVIRONMENTAL SCIENCE & TECHNOLOGY
(2023)
Article
Chemistry, Physical
Ying Xin, Lu Cheng, Yanan Lv, Junxiu Jia, Dongxu Han, Nana Zhang, Jin Wang, Zhaoliang Zhang, Xiao-Ming Cao
Summary: This study investigates the effect of different exposed crystal facets on the catalytic performance of Mn2O3 for NO oxidation by constructing rod- and particle-like Mn2O3 nanocrystals. The results show that different crystal structures lead to diverse catalytic behaviors of Mn2O3, especially in terms of poisoning resistance. Additionally, this work provides valuable design principles for future studies to improve other metal oxide catalysts.
Article
Chemistry, Physical
Mingming Luo, Chao Liu, Meiling Liu, Shaik Gouse Peera, Tongxiang Liang
Summary: This study systematically investigated the mechanism of CO oxidation on doped graphene catalysts through DFT calculations, finding that FeFe@C6, FeCo@C6, and FeNi@C6 are efficient for CO oxidation. Additionally, heteronuclear dimeric catalysts FeCo@C6 and FeNi@C6 exhibit better catalytic activity and lower energy barriers compared to homonuclear dimeric catalyst FeFe@C6.
APPLIED SURFACE SCIENCE
(2021)
Article
Engineering, Chemical
Dan Chen, Xiuzi He, Xin Chen, Zhong Wang, Xiaozhi Wang
Summary: In this study, AuAg bimetallic catalysts were prepared and the roles of Au and Ag in HCHO catalytic oxidation were investigated. It was found that the highest activity was observed for Au monometallic catalyst, and different oxidation reaction pathways were identified for Au and Ag active sites. The in-situ DRIFTS results revealed that Au active site was dominated by OH-assisted pathway, while Ag active site was dominated by Oa-assisted pathway.
SEPARATION AND PURIFICATION TECHNOLOGY
(2022)
Article
Chemistry, Multidisciplinary
Alexandru Enesca, Luminita Andronic
Summary: A Cu2O/SnO2/WO3 heterostructure was prepared by a three-steps sol-gel method and deposition as film by spray pyrolysis, showing high photocatalytic activity and good degradation effect on pesticides.
Article
Chemistry, Physical
Renjie Ren, Chuangxin Ge, Qihao Li, Gongwei Wang, Li Xiao, Juntao Lu, Lin Zhuang
Summary: In this study, a Ni@C catalyst with high HOR catalytic activity was successfully synthesized by adjusting the H-2/Ar ratio during calcination. APEFC performance with this catalyst achieved higher peak power density and stable working time.
JOURNAL OF POWER SOURCES
(2023)
Article
Chemistry, Physical
Mei Zheng, Yi Li, Kaining Ding, Yongfan Zhang, Wenkai Chen, Wei Lin
Summary: Recent research has shown that using SiC@MoS2 as a photocatalyst can efficiently convert CO2 into CH4 and O-2, while using hydroxylated SiC as a hydrogen source results in lower yields. The experimental findings reveal a correlation between the limiting potential of CO2 to CH4 conversion and the source of hydrogen, and show that the reverse water-gas shift mechanism has a lower limiting potential compared to previous proposals.
APPLIED SURFACE SCIENCE
(2021)
Article
Chemistry, Physical
Zhongpu Fang, Qi Wang, Yanli Li, Yi Li, Shuping Huang, Wei Lin, Wenkai Chen, Yongfan Zhang
Summary: Density functional theory calculations were used to study the reaction mechanism of N-2 thermal reduction over single metal atom incorporated nitrogen-doped graphene. The type of metal atom and coordination environment significantly affect the catalytic activity. FeN3/G exhibited better catalytic activity due to its preference for high spin-polarized state during the reaction process.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
Jing Zhang, Yong-Fan Zhang, Yi Li, Yu-Rong Ren, Shu-Ping Huang, Wei Lin, Wen-Kai Chen
Summary: Defect engineering can significantly enhance the Li adsorption energy and theoretical capacities of BC2N monolayers, especially for VC-I of BC2N-II. The presence of defects plays a crucial role in tuning the electronic properties and performance of these materials for potential applications as anodes in LIBs.
JOURNAL OF PHYSICAL CHEMISTRY C
(2021)
Article
Chemistry, Physical
Guangsheng Liu, Weiqiao Huang, Yi Li, Kaining Ding, Wenkai Chen, Yongfan Zhang, Wei Lin
Summary: The study using density function theory (DFT) uncovered the mechanism of methane activation on ZnO@Au and highlighted the importance of triangle defects in this process. Compared with perfect ZnO@Au heterojunction, defect ZnO@Au can more efficiently activate methane.
APPLIED SURFACE SCIENCE
(2021)
Article
Chemistry, Physical
Yan-Hui Chen, Jing Zhang, Yu-Rong Ren, Yi Li, Yong-Fan Zhang, Shu-Ping Huang, Wei Lin, Wen-Kai Chen
Summary: Ni-rich layered oxides are widely used commercially due to their high energy density, but issues like capacity fading, O-2 release, and Li/Ni exchange still exist. Cation doping, especially Ga and Ge doping, has been found to be an effective strategy to improve the electrochemical performances, enhancing stability and voltage.
JOURNAL OF PHYSICAL CHEMISTRY C
(2021)
Article
Chemistry, Physical
Mei Zheng, Hongbin Xu, Yi Li, Kaining Ding, Yongfan Zhang, Chenghua Sun, Wenkai Chen, Wei Lin
Summary: In this study, the feasibility of transition metal atoms supported on melon-based carbon nitride for electrocatalytic N-2 reduction reaction was systematically studied using first-principles calculations. It was found that single Mo, Ti, or V atom anchored on melon exhibited excellent catalytic activity with low limiting potential and high selectivity towards the eNRR. Furthermore, NH3 desorption was energetically favorable for Mo/melon and V/melon, enhancing their durability for eNRR.
JOURNAL OF PHYSICAL CHEMISTRY C
(2021)
Article
Chemistry, Physical
Xiaojie He, Anwen Tang, Yi Li, Yongfan Zhang, Wenkai Chen, Shuping Huang
Summary: Using density functional theory (DFT), the potential of 2D SiC, SiC with Stone-Wales defect (SW-SiC), and their van der Waals heterostructures with graphene as anode materials have been studied, revealing improved electronic conductivity, Li adsorption properties, and lithium ion diffusion barriers with the introduction of graphene. The heterostructures demonstrate excellent electrochemical performance, higher specific capacity, and comparable Li ion diffusion barriers to other graphene heterostructures, showcasing the potential for enhancing electrode materials with heterojunctions.
APPLIED SURFACE SCIENCE
(2021)
Article
Chemistry, Physical
Shi-Ping Huang, Jing Zhang, Yu-Rong Ren, Wen-Kai Chen
Summary: The electronic properties and electrochemical performance of TiVC and TiVCT2 as lithium-ion anode materials were investigated using Density Functional Theory (DFT). It was found that some structures exhibited faster charge and discharge rates and high theoretical capacity, while the capacity significantly decreased when terminated with -F and -OH groups at the interface. O-TiVC, O-TiVCO2, and S-TiVCO2 were identified as suitable materials for lithium-ion batteries.
APPLIED SURFACE SCIENCE
(2021)
Article
Chemistry, Multidisciplinary
Yanli Li, Zhongpu Fang, Hegen Zhou, Yi Li, Bin Wang, Shuping Huang, Wei Lin, Wen-Kai Chen, Yongfan Zhang
Summary: The study using density functional theory method investigates the adsorption behaviors of CO2 at the Cu-n/TiC(001) interfaces. It is found that by controlling the size and dispersion of copper particles, the catalytic activation of CO2 can be optimized at the Cu/TiC interface. Additionally, the stability and activation mechanism of CO2 adsorption on copper clusters of different sizes are explored.
Article
Chemistry, Multidisciplinary
Renfeng Mao, Ziwei Wang, Xiaoxi Song, Wen-Kai Chen, Jiayuan Qi
Summary: X-ray photoelectron and NEXAFS spectra were calculated for three fullerene isomers and their hydrogenated derivatives, revealing significant differences in electronic structures after hydrogenation. The X-ray and NEXAFS spectra played a crucial role in identifying fullerene isomers. The UV-vis absorption spectroscopy calculations provided consistent results with experiments, suggesting the usefulness of spectroscopic techniques in exploring fullerene electronic structures and isomer identification.
Article
Materials Science, Multidisciplinary
Mei Zheng, Xu Cai, Yi Li, Kaining Ding, Yongfan Zhang, Wenkai Chen, Chenghua Sun, Wei Lin
Summary: Efficient, low-cost, and eco-friendly catalysts for nitrogen fixation are crucial for sustainable ammonia synthesis. Previous studies mainly focus on metal-containing catalysts, and the microscopic mechanism of thermal reduction process is limited. In this study, a metal-free boron atom decorated poly(triazine imide) catalyst was explored and a substrate-hydrogen mechanism for nitrogen fixation thermal reduction reaction was proposed. The results reveal that substrate hydrogen as the hydrogen source can significantly enhance the hydrogenation process efficiency, and the catalyst exhibits comparable turnover frequency to commonly used metal catalysts.
Article
Chemistry, Physical
Yan-Hui Chen, Jing Zhang, Yi Li, Yong-Fan Zhang, Shu-Ping Huang, Wei Lin, Wen-Kai Chen
Summary: Doping high-valence transition metal ions like V, Nb, and Zr into NCM811 can effectively alleviate Ni oxidation, reduce oxygen loss, and promote Li+ migration. Among the dopants, V shows the most favorable influence on improving electrochemical performance, achieving high capacity, and enhancing cycling stability.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
Jing Zhang, Yong-Fan Zhang, Yi Li, Yu-Rong Ren, Shuping Huang, Wei Lin, Wen-Kai Chen
Summary: A two-dimensional blue AsP monolayer has been proposed as an ideal anode material for lithium/sodium-ion batteries, exhibiting high theoretical capacities and fast diffusivity.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Chemistry, Multidisciplinary
Xiuyuan Lu, Jing Zhang, Wen-Kai Chen, Alberto Roldan
Summary: In this study, NH3 decomposition on Ru and Ir metal surfaces was investigated using density functional theory, revealing reaction mechanisms and confirming experimental results through simulations. The main surface species on Ru were found to be NH, N, and H, while NH predominated on Ir(111) surfaces, with the rate-determining step being the formation of molecular nitrogen. Temperature-programmed reaction simulations highlighted the importance of nitrogen coverage on desorption rates for both surfaces.
NANOSCALE ADVANCES
(2021)
Article
Chemistry, Physical
Mei Zheng, Yi Li, Kaining Ding, Yongfan Zhang, Wenkai Chen, Wei Lin
JOURNAL OF MATERIALS CHEMISTRY A
(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)
