Article
Chemistry, Physical
Qingxin Kang, Guofeng Wang, Qing Liu, Xiaochong Sui, Yongkang Liu, Yuqing Chen, Shuyi Luo, Zhenlun Li
Summary: Density functional theory (DFT) calculations and ab initio molecular dynamics (AIMD) were used to investigate the CrN oxidation mechanism. The results show that the (100) surface has the lowest surface energy, stable adsorption sites for oxygen molecules and atoms, and the formation of CreO bonds between O-p and Cr-d orbitals.
JOURNAL OF ALLOYS AND COMPOUNDS
(2021)
Article
Chemistry, Physical
Han Guo, Patricia Poths, Philippe Sautet, Anastassia N. Alexandrova
Summary: This study delves into the dynamic process of copper oxide nanoclusters in catalytic applications, revealing that oxygen integration into the clusters is not a simple process and involves multiple steps. The diverse reaction profiles observed highlight the importance of dynamic effects in the mechanisms, kinetic models, and catalyst design principles.
Article
Chemistry, Multidisciplinary
Peng Gao, Xihao Chen, Jiwen Li, Yue Wang, Ya Liao, Shichang Liao, Guangyu Zhu, Yuebin Tan, Fuqiang Zhai
Summary: Density functional theory calculations were used to investigate the electronic structure and hydrogen storage performance of aluminum-doped g-CN material. The results showed that the doped aluminum atoms form chemical bonds and transfer partial charge with pyridinic nitrogen atoms, enabling polarization of H2 molecules and their adsorption. Each supercell can accommodate up to 24 H2 molecules, with a hydrogen storage capacity of 6.15 wt%. The study demonstrates the potential of aluminum-doped g-CN material for efficient hydrogen storage.
Article
Engineering, Chemical
Dashi Lei, Zhongyi Wu, Yu Zhang, Yiyao Zhang, Jing Zhang, Juanqin Xue, Xiangyu Peng, Yubin Wang
Summary: This study fills the research gap on the oxidation and dissolution behavior of transition metal dichalcogenide (TMD) under dark conditions. It reveals that water and oxygen can react to produce hydroxyl radicals on the surface of molybdenum disulfide (MoS2), which serve as critical intermediates for its oxidation and dissolution.
SEPARATION AND PURIFICATION TECHNOLOGY
(2024)
Article
Materials Science, Multidisciplinary
Jun Tang, Jinfan Chen, Pengchuang Liu, Ruizhi Qiu
Summary: The oxidation corrosion of metallic plutonium is an important issue for its applications, but the atomic mechanisms of such oxidation are still unclear. Through a first principles study, we investigated the oxygen diffusion in plutonium dioxide, sesquioxide, and their interface, and obtained dynamic parameters of oxygen diffusion in different oxides. We also discovered a dynamic equilibrium and an anisotropic pathway for oxygen diffusion at the oxide interface. These findings help to understand the mechanisms of plutonium oxidation at an atomic level and reveal prospects for the application of anisotropic orientation-relevant fluorite-structured oxides.
JOURNAL OF NUCLEAR MATERIALS
(2023)
Article
Physics, Multidisciplinary
Shi Yu, Ruizhi Chu, Xiao Li, Guoguang Wu, Xianliang Meng
Summary: In this study, a combination of CPMD and ReaxFF-MD simulations was used to investigate the brown coal-water interactions and coal oxidation. The results revealed the dominance of hydrogen bonds in the water adsorption process and the important role of oxygen-containing functional groups in the interaction between brown coal and water. The discrepancies between CPMD and ReaxFF-MD simulations indicated the limitations of the ReaxFF force field in accurately describing the diffusion of water on lignite at low temperatures. The oxidation of brown coal under different conditions was also studied, showing that a decrease in density enhances the generation of gaseous products.
Article
Chemistry, Physical
Dmitry A. Fedorov, Matthew J. Otten, Stephen K. Gray, Yuri Alexeev
Summary: The paper introduces a method for running AIMD simulations on NISQ-era quantum computers, utilizing numerical calculation of energy gradients and correlated sampling technique with additional classical computations. The method has been successfully demonstrated for the H2 molecule on IBM quantum devices, and shown to be valid for larger molecules using full configuration interaction wave functions as quantum hardware and noise mitigation techniques improve.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Multidisciplinary Sciences
Feihong Chu, Xianlin Qu, Yongcai He, Wenling Li, Xiaoqing Chen, Zilong Zheng, Miao Yang, Xiaoning Ru, Fuguo Peng, Minghao Qu, Kun Zheng, Xixiang Xu, Hui Yan, Yongzhe Zhang
Summary: The authors design a hybrid interface by tuning the pyramid apex-angle to improve the interfacial morphology of c-Si/a-Si:H in silicon solar cells. This hybrid interface prevents both c-Si epitaxial growth and nanotwin formation, leading to improved interfacial morphology. This method can be widely applied to all silicon-based solar cells without any additional industrial preparation processes.
NATURE COMMUNICATIONS
(2023)
Article
Materials Science, Multidisciplinary
Anatoly B. B. Belonoshko, Grigory S. S. Smirnov
Summary: Iron is the main component of Earth's core and exoplanetary cores. The crystal structure of iron under extreme conditions of high pressure and temperature is still unknown. Experimental data and simulations have contradictory results regarding the stability of different phases of iron. By using large-scale ab initio molecular dynamics simulations, this study compared the properties of iron phases at experimental conditions to provide a potential explanation for the experimental observations.
Article
Materials Science, Multidisciplinary
Carlos B. G. Pereira, Qianxi He, Paulo Soares, Michelle S. Meruvia, Gelson Biscaia Souza, Fred L. Amorim, Jose M. De Paiva, Stephen C. Veldhuis, Ricardo D. Torres
Summary: This research aims to evaluate the temperature effect on the tribological behavior of TiSiN/AlCrN CAE/PVD coating on cemented WC-Co disks submitted to high temperatures. The results showed a change in the wear mechanism when the temperature was raised to 800 °C, indicating the occurrence of oxidative wear mechanism. Despite reducing the friction coefficient due to the formation of titanium oxide, the oxidative wear mechanism significantly increased the wear rate compared to abrasive wear at lower temperatures.
MATERIALS CHARACTERIZATION
(2023)
Article
Materials Science, Multidisciplinary
Luke J. Wirth, Christopher Woodward, Amir A. Farajian
Summary: Advances in first principles methods are used to study the atom-vacancy exchanges near a screw dislocation in fcc Ni, revealing direction-dependent free energy profiles and temperature-dependent correlation effects. The dynamic approach shows intra-cell energy profile asymmetry related to dynamic geometry rearrangements. Despite absolute values of rate constants being similar, the HTST method generally underestimates rates by a factor of 2-5, partially explaining discrepancies between theoretical works and experiments in pipe diffusion diffusivities.
Article
Materials Science, Multidisciplinary
Qingxin Kang, Guofeng Wang, Qing Liu, Xiaochong Sui, Yongkang Liu, Yuqing Chen, Shuyi Luo, Zhenlun Li
Summary: In this study, the oxidation mechanism of alpha-Ti was investigated using a combination of DFT and AIMD calculations. It was observed that the most stable and second stable adsorption sites for O atoms on the surface layer are FCC and HCP sites, respectively, while the most stable adsorption site in the subsurface layer is the octahedral site. The results also showed that the temperature can affect the dissociation rate of O2 molecules and the formation of Ti-O bonds.
Article
Nanoscience & Nanotechnology
Song Wang, Jie Zhang, Yi Kong, Li Chen, Yong Du
Summary: This study investigates the effect of O-addition on the oxidation resistance of TiAlN coatings using experimental and theoretical methods. The addition of oxygen improves the oxidation resistance of Ti0.41Al0.59(O0.08N0.92)1.02 due to the delayed transformation of anatase to rutile TiO2. The preferential adsorption of oxygen to form the protective Al2O3 phase and the suppression of metastable a-TiO2 phase formation contribute to the improved oxidation resistance. However, increasing the oxygen content to Ti0.41Al0.59(O0.12N0.88)1.06 leads to rapid TiO2 transformation and cracking of the protective Al-oxide layer, significantly deteriorating the oxidation resistance. After oxidation at 800 degrees C for 30 h, Ti0.42Al0.58N0.95, Ti0.41Al0.59(O0.08N0.92)1.02, and Ti0.41Al0.59(O0.12N0.88)1.06 coatings form oxide layers of -953, -640, and -971 nm, respectively.
SCRIPTA MATERIALIA
(2023)
Article
Chemistry, Multidisciplinary
J. Patrick Zobel, Anna M. Wernbacher, Leticia Gonzalez
Summary: The mechanism of reverse intersystem crossing (rISC) in metal-based TADF emitters is still not clear, as the small singlet/triplet energy gaps necessary for thermal rISC in donor-acceptor systems with charge-transfer excited states have spin-orbit couplings that are too small for effective rISC. In this study, the first nonadiabatic dynamics simulation of rISC process in a carbene-copper(I)-carbazolyl TADF emitter is reported. Efficient rISC on a picosecond time scale is demonstrated, involving an intermediate higher-lying triplet state of metal-to-ligand charge transfer character ((MLCT)-M-3) that enables large spin-orbit couplings with the lowest singlet charge transfer state. The mechanism is completed in the S-1 state where the complex can return to a co-planar coordination geometry with high fluorescence efficiency.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Article
Chemistry, Physical
Swaroop Chandra, Nandalal Mahapatra, Nagarajan Ramanathan, Kalyanasundaram Sundararajan
Summary: This study reexamines the geometries of nitromethane homodimers and presents concrete evidence for the prevalence of O=N center dot center dot center dot O pnicogen bonding, contrary to previous claims. The formation of a nitromethane dimer with pnicogen bonding stabilization is confirmed using matrix isolation infrared spectroscopy and computations. The study also characterizes the interactions within homodimers using various methods, highlighting the prevalence of hydrogen and pnicogen bonds.
JOURNAL OF PHYSICAL CHEMISTRY A
(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)