Article
Chemistry, Multidisciplinary
Lalmuan Chhana, Bernard Lalroliana, Ramesh Chandra Tiwari, Bhanu Chettri, Lalrinthara Pachuau, Shivraj Gurung, Lalmuanpuia Vanchhawng, Dibya Prakash Rai, Lalhriat Zuala, Ramakrishna Madaka
Summary: This study investigates the adsorption properties of CO and HF gas molecules on a ZnS monolayer, revealing that chemisorption occurs between CO and HF gas molecules and the ZnS monolayer. The adsorption process significantly affects the carrier mobility of the ZnS monolayer and desirable sensing and desorption performance for CO and HF gas molecules can be achieved at room temperature.
Article
Chemistry, Multidisciplinary
Abdelazim M. Mebed, Muhammad Mushtaq, Muhammad Faizan, Riadh Neffati, Amel Laref, Sumegha Godara, Sana Maqbool
Summary: In this study, the adsorption of CO molecule on the (001) surface of Heusler alloy CrCoIrGa was investigated using DFT+U calculations. It was found that the surface retained the bulk atomic positions with no surface reconstruction, but had more spin-polarization and atomic moments due to the presence of unsaturated bonds. The most favorable adsorption configuration was found to be with the CO molecule adsorbed on the top of the Ir atom. This indicates a strong interaction (chemisorption) between the (001) surface and CO gas molecule, suggesting potential applications in gas sensing.
Article
Chemistry, Physical
Xun-Jian Hu, Yi Yang, Chunju Hou, Tong-Xiang Liang
Summary: Perovskite oxides are versatile materials with rich properties, and recent research has shown that freestanding two-dimensional structures down to the monolayer limit can be prepared. The study reveals that 2D perovskite oxides exhibit abnormal band-gap trends, with a gap value lower than the bulk limit, indicating the presence of an unusual quantum size effect. The electronic properties of 2D perovskite oxides evolve with dimension change, with termination-dependent thermodynamic stability and band splitting contributing to the abnormal trends.
JOURNAL OF PHYSICAL CHEMISTRY C
(2022)
Article
Chemistry, Physical
Peng Gao, Zonghang Liu, Fuchun Zhang
Summary: This study systematically solved the electronic structure of Li-doped g-C2N monolayer and evaluated its performance in hydrogen storage using DFT computational studies. The results showed that Li-doped g-C2N has high hydrogen storage capacity and its performance can be further enhanced through modifications.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2022)
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
Chemistry, Physical
Debolina Misra, Satyesh K. Yadav
Summary: This study demonstrates that implanting transition metals in oxides can serve as an ideal support for single-atom Au, preventing agglomeration and promoting stability. By doping Nb in BaO and facilitating charge transfer, it is possible to bind multiple Au atoms to the doped oxide, highlighting a new technique for stabilizing noble metal single atoms on TM-doped oxides.
JOURNAL OF PHYSICAL CHEMISTRY C
(2021)
Article
Physics, Applied
Rita Maji, Eleonora Luppi, Elena Degoli
Summary: The interfacial structure of a silicon grain boundary (Si-GB) has a significant impact on its chemical functionalization and various physical-chemical properties of the material. This study provides an atomistic understanding of the role of the GB interface and its importance in high performance technological applications. The influence of different sigma 3{1121 Si-GB models on the structural reconstruction and properties of the GB interface has been investigated, along with the impact of vacancies and light impurities. The behavior of (1 x 1) and (1 x 2) models is significantly different under the influence of vacancies and the segregation of impurities.
JOURNAL OF APPLIED PHYSICS
(2022)
Article
Materials Science, Multidisciplinary
Gabriel L. Murphy, Zhaoming Zhang, Helen E. Maynard-Casely, Joshua Stackhouse, Piotr M. Kowalski, Thomas Vogt, Evgeny Alekseev, Brendan J. Kennedy
Summary: A combined experimental and theoretical investigation was conducted to study the compressibility of two SrUO4-x polymorphs (alpha and fi) under hydrostatic conditions. The study explains the contrasting chemical and mechanical behaviors of these polymorphs by differences in oxygen defect formation chemistry. The experimental data and ab initio calculations revealed that the expansion of the uranyl bonds in alpha-SrUO4 and fi-SrUO4 under hydrostatic pressures is due to the reduction of uranium formal oxidation state and the formation of oxygen vacancies. The difference in preferred lattice sites for oxygen defect formation leads to the significant difference in apparent bulk moduli between the two polymorphs.
Article
Crystallography
Maria Dekermenjian, Alexandre Merlen, Andreas Ruediger, Michel Rerat
Summary: Using DFT calculations, this study explored different water adsorption configurations on MgO surfaces and observed chemical reactions leading to the formation of hydroxyl groups. By comparing the calculated Raman spectra with measured spectra from MgO nanoparticles, the high reactivity of MgO surfaces with water was confirmed. Some obtained structures were identified as precursors for the transformation into Mg(OH)(2) and could potentially be identified using Raman spectroscopy. The study highlights the potential of combining Raman spectroscopy and numerical calculations for studying the chemical reactivity of nanoparticles.
Review
Chemistry, Multidisciplinary
Zirui Yan, Yaofang Zhang, Weimin Kang, Nanping Deng, Yingwen Pan, Wei Sun, Jian Ni, Xiaoying Kang
Summary: Gas sensors are vital in industry and daily life, and different types of sensors are developed for various situations. Titanium dioxide, with its outstanding properties and wide applications in fields such as dyes and photocatalysis, plays a significant role. Researchers are using modern computers to simulate and study sensors, opening up new possibilities for research. The combination of simulation and calculation helps to understand reaction mechanisms, improve gas sensor material design, and respond to different gas environments. This paper reviews the experimental and computational aspects of TiO2 and describes future research directions.
Article
Chemistry, Multidisciplinary
Alexander S. Frolov, Carolien Callaert, Maria Batuk, Joke Hadermann, Andrey A. Volykhov, Anna P. Sirotina, Matteo Amati, Luca Gregoratti, Lada Yashina
Summary: This study investigates the reaction between the GeTe (111) surface with molecular oxygen, focusing on crystals with sole inversion domains. The reaction kinetics and structure of the oxide layer are evaluated, revealing nanoscale phase separation of GeO2 and Te, which is unusual for semiconductors.
Article
Chemistry, Physical
C. J. Lombard, C. G. C. E. van Sittert, J. N. Mugo, C. Perry, D. J. Willock
Summary: In this study, well-defined models of SiO2 surfaces were created and their interaction with Pd was investigated using dispersion-corrected DFT. The results showed that Pd prefers to adsorb onto strained four-membered siloxane rings or vicinal silanol groups on the alpha-SiO2 (101) surface.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Engineering, Electrical & Electronic
Giovanni Alfieri, Yusuke Fujii, Ruggero Micheletto
Summary: Opto-electronic properties of semiconductors can be altered by impurities and their complexes with intrinsic point defects, such as vacancies. Helium is one such impurity that is incorporated into gallium nitride (GaN) for various technological purposes. However, its electrical activity in GaN and its impact on dopants are not known. In this study, a density functional theory was used to investigate the behavior of substitutional helium and its complexes in wurtzite GaN. It was found that helium is unstable at nitrogen sites and forms nitrogen vacancies, leading to the creation of donor states close to the valence band edge. On the other hand, the presence of a gallium vacancy leads to the formation of an energetically stable complex that generates acceptor states close to the conduction band edge. These findings provide insights into the behavior of helium in GaN and its potential implications for device isolation.
SEMICONDUCTOR SCIENCE AND TECHNOLOGY
(2023)
Article
Pharmacology & Pharmacy
Philippe-Henri Secretan, Maxime Annereau, Willy Kini-Matondo, Bastien Prost, Jade Prudhomme, Lina Bournane, Muriel Paul, Najet Yagoubi, Hassane Sadou-Yaye, Bernard Do
Summary: Nirmatrelvir is an antiviral drug used for the treatment of COVID-19. Understanding its stability and degradation properties is important for potential pharmaceutical development.
Article
Chemistry, Multidisciplinary
Quazi Shafayat Hossain, Shahran Ahmed, Sadiq Shahriyar Nishat, Md. Zarif Hossain, M. N. I. Khan, Tarique Hasan, Muhammad Shahriar Bashar, Mahmuda Hakim, Ishtiaque M. Syed, Khandker Saadat Hossain, Imtiaz Ahmed
Summary: In this study, a comprehensive density functional theory (DFT) based ab initio study of copper bismuth oxide (CuBi2O4) was conducted in combination with experimental observations. The results showed that the as-synthesized samples had high phase purity and similar particle sizes. The DFT derived phonon density of states and elastic tensor simulations confirmed the structural and dynamic stability of the material. The band gap underestimation was eliminated by tuning the U and the Hartree-Fock exact-exchange mixing parameter in hybrid functionals. The as-synthesized CuBi2O4 demonstrated high photocatalytic efficiency in degrading methylene blue dye.
Article
Biochemistry & Molecular Biology
Mourad A. M. Aboul-Soud, Mohammed Z. Al-Amri, Ashok Kumar, Yazeed A. Al-Sheikh, Abdelkader E. Ashour, Talat A. El-Kersh
Article
Nanoscience & Nanotechnology
Abdelkader E. Ashour, Mohammad Badran, Ashok Kumar, Tajamul Hussain, Ibrahim A. Alsarra, Alaa Eldeen B. Yassin
INTERNATIONAL JOURNAL OF NANOMEDICINE
(2019)
Article
Multidisciplinary Sciences
Saad M. Al-Shibli, Norra Harun, Abdelkader E. Ashour, Mohd Hanif B. Mohd Kasmuri, Shaikh Mizan
Article
Chemistry, Multidisciplinary
H. M. Badran, Kh M. Eid, H. Y. Ammar
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
(2020)
Article
Pharmacology & Pharmacy
Sameh Rabea, Fars K. Alanazi, Abdelkader E. Ashour, Mounir M. Salem-Bekhit, Aymen S. Yassin, Nayera A. Moneib, Abd Elgawad M. Hashem, Nazrul Haq
SAUDI PHARMACEUTICAL JOURNAL
(2020)
Article
Food Science & Technology
Huda S. Al-Salem, Hanan M. Al-Yousef, Abdelkader E. Ashour, Atallah F. Ahmed, Musarat Amina, Iman S. Issa, Ramesa Shafi Bhat
FOOD SCIENCE & NUTRITION
(2020)
Article
Plant Sciences
Mourad A. M. Aboul-Soud, Abdelkader E. Ashour, Jonathan K. Challis, Atallah F. Ahmed, Ashok Kumar, Amr Nassrallah, Tariq A. Alahmari, Quaiser Saquib, Maqsood A. Siddiqui, Yazeed Al-Sheikh, Hany A. El-Shemy, Ahmed M. Aboul-Enein, Khalid M. Alghamdi, Paul D. Jones, John P. Giesy
Article
Materials Science, Multidisciplinary
H. Y. Ammar, Kh. M. Eid, H. M. Badran
MATERIALS TODAY COMMUNICATIONS
(2020)
Article
Materials Science, Multidisciplinary
H. Y. Ammar, H. M. Badran, Kh. M. Eid
MATERIALS TODAY COMMUNICATIONS
(2020)
Article
Chemistry, Physical
H. O. Taha, M. A. Tarek
Summary: The study investigates the effect of axial deformation on tuning the hydrogen storage of nickel functionalised (8,0) zigzag boron nitride nanotube using density functional theory calculations. The results show that the adsorption energy of H-2 is sensitive to axial deformation, with the relaxed structure being more favorable for hydrogen storage. Additionally, the role of the BNNT is not limited to supporting the metal, as demonstrated by pairwise and nonpairwise additive components.
Article
Pharmacology & Pharmacy
Hamdan N. Alajami, Ehab A. Fouad, Abdelkader E. Ashour, Ashok Kumar, Alaa Eldeen B. Yassin
Summary: This work optimized a colon delivery system using solid lipid nanoparticles (SLN) loaded with celecoxib (CXB) to enhance its anticancer activity. The prepared SLN exhibited nanoscale particle sizes, high zeta-potential values, and high entrapment efficiency. One formulation showed significant anticancer activity in all tested cancer cell lines.
Article
Chemistry, Physical
H. O. Taha, M. A. Ramadan, A. M. El Mahdy
Summary: The density functional theory calculations were used to investigate the structures, electronic properties, and hydrogen-storage capacity of Ni-decorated GeCNT and SnCNT, as well as the effect of Ge, Sn and C vacancies on hydrogen storage capacity. The results show that Ni- decorated GeCNT, SnCNT, GeCVCNT, and SnCVCNT nanotubes have promising potential as hydrogen storage materials due to their high storage capacities.
COMPUTATIONAL AND THEORETICAL CHEMISTRY
(2022)
Article
Chemistry, Physical
Hayam Osman Taha, Atef M. El Mahdy, Fatma El Sayed El Shemy, Mohammed Mohammed Hassan
Summary: Hydrogen is regarded as a potential sustainable energy source for the future. Nanocones, specifically SiC, GeC, and SnC nanocones functionalized with Ni, show promise as hydrogen storage materials. The functionalized nanocones demonstrate higher hydrogen uptake capacity and stronger interaction with hydrogen molecules, making them potential candidates for H-2 storage device materials, particularly Ni-SiCNC and Ni-GeCNC systems.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
(2023)
Article
Biotechnology & Applied Microbiology
Sabry M. Attia, Sheikh F. Ahmad, Ahmed Nadeem, Mohamed S. M. Attia, Mushtaq A. Ansari, Abdelkader E. Ashour, Norah A. Albekairi, Mohammed A. Al-Hamamah, Ali A. Alshamrani, Saleh A. Bakheet
Summary: The study shows that saxagliptin, a non-mutagenic antidiabetic drug, does not increase mutation or cytotoxicity in diabetic mice. Diabetes is associated with higher chromosomal instability, mostly caused by chromosome nondisjunction. However, treatment with saxagliptin significantly reduces micronuclei formation in diabetic mice and reverses the oxidative stress caused by diabetes.
MUTATION RESEARCH-GENETIC TOXICOLOGY AND ENVIRONMENTAL MUTAGENESIS
(2023)
Article
Biotechnology & Applied Microbiology
Khairy Mohamed Zoheir, Ahmed Mohamed Darwish, Yang Liguo, Abdelkader E. Ashour
Summary: The research focused on evaluating the transcriptomes of small and large preantral follicles in cattle and buffalo ovaries to understand the transcriptional modulation leading to atresia. Significant differences were found in gene expression patterns between small and large follicles in both types of animals, with upregulation of apoptotic genes in larger follicles compared to smaller ones. The results suggested potential differences in follicle health and development between cattle and buffalo.
JOURNAL OF GENETIC ENGINEERING AND BIOTECHNOLOGY
(2021)
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)