Article
Chemistry, Physical
Xiaofei Yao, Pan Deng, Qingchun Yu, Weijin Yu, Xiumin Chen
Summary: This paper investigates the adsorption and dissociation behaviors of Cl2 on the surfaces of CuO(111) using density functional theory (DFT) calculations. The results show that the presence of oxygen vacancy greatly enhances the chemical reactivity of Cl2 dissociation, thus significantly increasing the activity of CuO.
Article
Nanoscience & Nanotechnology
Long Lin, Pei Shi, Linwei Yao, Kun Xie, Hualong Tao, Zhanying Zhang, Yanfang Wang
Summary: The electronic and chemical properties of cupric oxide CuO (110) and CuO (111) were investigated using the first-principles approach, and their catalytic activity towards CO oxidation was substantiated. It was found that the CuO (111) surface is more stable than the CuO (110) surface. The study also revealed that different surfaces exhibited preference towards different oxidation mechanisms, with the Cu-anchored CuO (111) surface favoring the Eley-Rideal (ER) mechanism and the perfect and O-vacancy CuO (111) surfaces favoring the Langmuir-Hinshelwood (LH) mechanism.
Article
Chemistry, Physical
Dalga Merve Ozkan, Ali Uzun, Burcu Selen Caglayan, Ahmet Erhan Aksoylu
Summary: The role of oxygen vacancies in the activation and dissociation of CO2 on m-ZrO2 surfaces was investigated in this study. It was found that oxygen vacancies significantly lower the adsorption energy of CO2 on nonstoichiometric m-ZrO2 surfaces and increase the interaction between the adsorbate and the metal oxide. This theoretical study proves at the atomic scale that oxygen vacancies have a great influence on the dissociative CO2 adsorption ability of m-ZrO2, confirming its potential as a support for technical CDRM catalysts.
Article
Chemistry, Physical
Yanlin Yu, Zhiming Liu, Wenxian Huang, Shan Zhou, Zuofu Hu, Ligen Wang
Summary: Density functional theory was used to investigate the adsorption and dissociation of O-2 on Cu-skin Cu3Au(111) surface, revealing the most energetically favorable adsorption configuration as b-f(h)-b and two thermodynamically favorable dissociation paths.
Article
Chemistry, Applied
Chaohe Zheng, Haibo Zhao
Summary: The study investigated the ammonia oxidation over CuO surface and the formation routes of N-2 and NOx, aiming to understand the reaction mechanisms of nitrogen-containing species using DFT calculations. Different dominating elementary reactions for the formation of N-2, NO, NO2, and N2O were considered, along with proposed skeletal schemes of NH3 oxidation under different temperature conditions. The research also highlighted the impact of high temperature and surface adsorbed oxygen on the yield of gaseous NO and NO2, and discussed the effects of O2 and H2O on the fate of nitrogen during heterogeneous reactions.
FUEL PROCESSING TECHNOLOGY
(2021)
Article
Chemistry, Physical
Xiuqin Dong, Changdong Li, Minhua Zhang
Summary: By studying the adsorption and dissociation processes of H2S on the surfaces of Co-Cu catalysts, the interaction between the catalyst and H2S and the sulfur poisoning mechanism on the catalyst can be clarified. This provides insights for improving the sulfur tolerance of Co-Cu catalysts.
APPLIED SURFACE SCIENCE
(2022)
Article
Chemistry, Physical
Alexandra C. Davila Lopez, Thorben Eggert, Karsten Reuter, Nicolas G. Hoermann
Summary: This work systematically studies the relationship between static and dynamic water models at the water-Pt(111) interface, revealing that static structures tend to overemphasize the in-plane hydrogen bonding network and may introduce systematic biases. The analysis suggests that averaging over consistently created structural ensembles could reduce these biases.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
Yan-Xin Wang, Gui-Chang Wang
Summary: The water-gas shift reaction over Au(111) and K/Au(111) was studied, and it was found that the addition of K can enhance the catalytic activity by promoting water dissociation. Sodium is the best promoter, and a potassium coverage of 2/9 ML exhibits the best catalytic activity.
JOURNAL OF PHYSICAL CHEMISTRY C
(2022)
Article
Chemistry, Physical
Yan-Xin Wang, Gui-Chang Wang
Summary: The effect of potassium promoter on the water-gas shift reaction over Au(111) and K/Au(111) was studied. It was found that the addition of potassium can enhance the adsorption strength of oxygen-containing species, leading to higher catalytic activity. Among different metal catalysts, sodium is the best promoter. The microkinetic model analysis indicated that the carboxyl mechanism is the dominant mechanism of the whole reaction processes.
JOURNAL OF PHYSICAL CHEMISTRY C
(2022)
Article
Chemistry, Physical
Qiaobin Yang, Fanhao Zeng, Meiyan Chen, Yu Dai, Yafang Gao, Rui Huang, Yi Gu, Jiangfeng Song
Summary: This paper investigates the adsorption, dissociation, and penetration processes of N-2 on the surface of ZrMnFe(110) using the first-principles calculation method. The results show that a vacancy Hollow 1 composed of 4Zr1Fe on the surface of ZrMnFe(110) is the most favorable adsorption site for N-2 molecule and N atom, with adsorption energies of 10.215 eV and 6.057 eV, respectively. Electron structure analysis reveals that the adsorbed N-2 molecule and N atoms mainly interact with Zr atoms on the surface. Transition state calculations indicate that the maximum energy barriers for the N-2 molecule and N atom on the ZrMnFe(110) surface are 1.129 eV and 0.766 eV, respectively. This study provides fundamental insights into the nitriding mechanism of nitrogen molecules in ZrMnFe.
Article
Chemistry, Physical
August E. G. Mikkelsen, Henrik H. Kristoffersen, Jakob Schiotz, Tejs Vegge, Heine A. Hansen, Karsten W. Jacobsen
Summary: In this study, molecular dynamics simulations with an ensemble of neural network potentials were used to investigate the structure and energetics of liquid water and hydroxyl species on Pt(111) surfaces. The results revealed a gradual increase in differential adsorption energy at high hydroxyl coverages, which was explained by the reduction in hydrogen bonds between the water molecules and hydroxyls.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Energy & Fuels
Chongchong Wu, Weijie Yang, Jingyi Wang, Ranjani Kannaiyan, Ian D. Gates
Summary: Efficient two-dimensional molybdenum disulfide (MoS2) catalysts for CO2 reduction have not been developed. The study found that introducing sulfur vacancy, Fe deposition, and doping on MoS2 can promote CO2 adsorption and direct dissociation, with double Fe atomic MoS2 catalysts showing the best performance.
Article
Multidisciplinary Sciences
Changjiang Liu, Xi Yan, Dafei Jin, Yang Ma, Haw-Wen Hsiao, Yulin Lin, Terence M. Bretz-Sullivan, Xianjing Zhou, John Pearson, Brandon Fisher, J. Samuel Jiang, Wei Han, Jian-Min Zuo, Jianguo Wen, Dillon D. Fong, Jirong Sun, Hua Zhou, Anand Bhattacharya
Summary: The study discovers superconductivity in electron gases formed at interfaces between certain materials, with a relatively high superconducting transition temperature and clear two-dimensional superconductivity. In some samples, a spontaneous in-plane transport anisotropy is observed before the onset of superconductivity, indicating the emergence of a distinct stripe-like phase.
Article
Engineering, Chemical
Fuping Zeng, Kexin Zhu, Dazhi Su, Xiaoxuan Feng, Xinnuo Guo, Qiang Yao, Ju Tang
Summary: This paper investigates the adsorption and defluorination of SF6 on the Cu surface, and analyzes the influence of O atoms and H2O molecules on the defluorination process. The results show that O atoms inhibit the reaction rate, while H2O molecules promote the decomposition of SF6.
PLASMA CHEMISTRY AND PLASMA PROCESSING
(2023)
Article
Chemistry, Physical
Ningjing Luo, Zhufeng Hou, Guo-Liang Chai
Summary: This study systematically explores the catalytic activity of tungsten monocarbide (WC) by studying the methane dehydrogenation and C-C coupling processes on WC surfaces using density functional theory (DFT) calculations. The results indicate that the W-terminated WC(0001) surface is the most favorable exposed surface with a lower surface energy. Additionally, the Co(111), Ni(111), and W-terminated WC(0001) surfaces exhibit similar catalytic properties in methane dehydrogenation, and the rate-limiting step on the W-terminated WC(0001) surface is the dissociation of CH*. C-C coupling through CH* intermediates on the W-terminated WC(0001) surface favors the formation of C2H2 kinetically.
APPLIED SURFACE SCIENCE
(2022)
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)