Article
Materials Science, Multidisciplinary
Lei Li, Wenshi Li, Canyan Zhu, Ling-Feng Mao
Summary: Research suggests that during sintering, Au atoms prefer to mobilize on a fivefold-coordinated Ti (Ti5c) row rather than moving perpendicularly from this Ti5c row to a twofold-coordinated O (O2c) row. This finding reveals the activity pattern of Au atoms during the sintering process.
MATERIALS CHEMISTRY AND PHYSICS
(2021)
Article
Metallurgy & Metallurgical Engineering
Zhigang Que
Summary: The study calculated the surface structures of CaFe2O4 (001), (100), (110) and (111), revealing the stability of different surface terminations and surface energies. Experimental results showed that the (100) surface was more thermodynamically stable compared to (001), (110) and (111) surfaces.
ISIJ INTERNATIONAL
(2021)
Article
Materials Science, Multidisciplinary
Haiyang Xian, Xiao Wu, Jianxi Zhu, Runxiang Du, Jingming Wei, Runliang Zhu, Hongping He
Summary: The study revealed the critical role of Hubbard U correction in describing the surface energy order of pyrite surfaces, leading to different stability rankings under various sulfur conditions. This finding provides insights into the nature of pyrite surfaces and their stability in different environments.
PHYSICS AND CHEMISTRY OF MINERALS
(2021)
Article
Chemistry, Physical
A. O. Boev, S. S. Fedotov, A. M. Abakumov, K. J. Stevenson, G. Henkelman, D. A. Aksyonov
Summary: Using density functional theory, the influence of antisite defect pairs on surface structures and energetics in cathode materials of metal-ion batteries was studied. Thermodynamically favorable surfaces were predicted, and it was found that individual antisite complexes are more stabilized at the surface compared to the bulk, without releasing excess energy for complete antisite-based surface reconstruction. These results provide insights for controlling cathode particle morphology and understanding surface reconstructions in layered oxides.
APPLIED SURFACE SCIENCE
(2021)
Article
Chemistry, Physical
Dongliang Liu, Erum Pervaiz, Samira Adimi, Tiju Thomas, Fengdong Qu, Chaozhu Huang, Rui Wang, Heng Jiang, Minghui Yang
Summary: The study found that the decorated W atom in direct vicinity of pre-adsorbed oxygen is the best site for acetone adsorption on the W-Co3O4 (111) surface. This modification of the W atom leads to a narrower energy band gap, altered electronic properties, and increased number of transferred electrons.
APPLIED SURFACE SCIENCE
(2021)
Article
Engineering, Electrical & Electronic
Cheng Yang, Zong-Yan Zhao, Qing-Ju Liu
Summary: Theoretical investigations have been conducted to elucidate the catalytic mechanism of CO oxidation on Au-1/Co3O4 and pristine Co3O4. The results show that the catalytic activity for CO oxidation on Au-1/Co3O4 is higher than that on pristine Co3O4.
MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING
(2021)
Article
Chemistry, Physical
Suleyman Cabuk
Summary: This study investigates the impact of the Hubbard correction parameter on the properties of SeXO3 compounds, finding that the G-type antiferromagnetic configuration is more stable and that both compounds exhibit semiconductor behavior. The study also reveals the elastic and anisotropic properties of the compounds.
JOURNAL OF ALLOYS AND COMPOUNDS
(2021)
Article
Chemistry, Inorganic & Nuclear
Pan Deng, Xiumin Chen, Dachun Liu, Wenlong Jiang, Liang Li
Summary: The global titanium industry is faced with the problems of scarcity of high-grade rutile and difficulty in the utilization of low-grade titanium slag. The addition of magnesium and iron in anosovite M3O5 reduces its stability and affects the subsequent carbochlorination process.
JOURNAL OF SOLID STATE CHEMISTRY
(2022)
Article
Chemistry, Physical
Songlin Li, Chen Wang, Zhaohui Lei, Shanfu Sun, Jie Gao, Pengfei Cheng, Hai Wang
Summary: A deep understanding of the relationship between the properties and structure of transition metal oxide semiconductor gas sensors is crucial for optimizing sensor design. Comparing and analyzing the sensing properties of nanomaterials with different morphologies and crystal facets through experimental analysis and density functional theory calculations allows for the identification and understanding of the corresponding mechanisms at the atomic or ionic level.
APPLIED SURFACE SCIENCE
(2023)
Article
Chemistry, Physical
Rui-Ying Wang, Jing-Xia Wang, Jianfeng Jia, Hai-Shun Wu
Summary: The growth pattern and electronic properties of Cu-n clusters supported on rutile TiO2(1 1 0) surface were studied using density functional theory. Results showed stability patterns of the clusters and charge transfer phenomena between Cu-n clusters and TiO2 surface.
APPLIED SURFACE SCIENCE
(2021)
Article
Chemistry, Physical
Jiande Gu, Jing Wang, Jerzy Leszczynski
Summary: The study found three different types of Fe single atom sites on the (110) surface of gamma-alumina, with the tri-coordinated Fe-I position being the most stable. The replacement of Al by Fe results in charge redistributions of neighboring O atoms, and p orbitals of the oxygen atoms on the surface phase contribute significantly to the LUMO in the tri-coordinated Fe-I substitution. This activation of oxygen suggests the presence of an important source of reactive oxygen during Fe catalytic oxidation of CO processes.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Materials Science, Multidisciplinary
Chenglong Qin, Yushu Yu, Zihan Xu, Jiguang Du, Liang Zhao, Gang Jiang
Summary: The reactions between gamma-U (001) and (110) surfaces and O2 were studied using density functional theory (DFT), ab initio thermodynamic methods, and ab initio molecular dynamics simulations (AIMD). The adsorption, dissociation, and diffusion of O2 on the surfaces were investigated. The research provides insights into surface oxidation corrosion and suggests an initial process of surface corrosion involving O2 physical adsorption, dissociation, surface diffusion, and subsurface penetration.
COMPUTATIONAL MATERIALS SCIENCE
(2023)
Article
Chemistry, Physical
Shaowei Nie, Yaolin Zhao, Dayin Tong, Yuqi Wang, Xiaomeng Nie
Summary: Using the DFT+U framework, we investigated the thermodynamic stability of the U3O8(100) surface. As the oxygen chemical potential increases, the most stable structure gradually shifts from the under-stoichiometric 06- to the over-stoichiometric 56-slab, indicating a continuous surface oxidation process. Oxygen atoms were found to primarily adsorb on lower oxidized U ions. The surface charge modification on considered terminations, transferred through both U-51 and O-2p states, suggests that U3O8 behaves as an intermediate state between Mott-Hubbard and charge-transfer materials. It was also observed that the displacement of the outmost U6O10 layer and the surface energy are strongly influenced by the redistribution of surface charge, with the static effect between charged layers being a major factor.
Article
Chemistry, Physical
Chen-Hao Yeh, Bing-Cheng Ji, Santhanamoorthi Nachimuthu, Jyh-Chiang Jiang
Summary: Through density functional theory calculations, ab initio molecular dynamics, and microkinetic simulations, it is found that the CO oxidation on the oxygen-rich iridium oxide (O-IrO2 (110)) surface mainly proceeds via Langmuir-Hinshelwood and Eley-Rideal mechanisms. However, the Mars-Van Krevelen mechanism for CO oxidation on this surface is more difficult to proceed.
APPLIED SURFACE SCIENCE
(2021)
Article
Materials Science, Multidisciplinary
Fehime Hayal Gecit, Suleyman Cabuk
Summary: In this study, the lattice parameters and electronic properties of rare-earth scandates LnScO(3) were investigated using the GGA + U method. It was found that the computed values of lattice constants, bond lengths, and octahedra tilt angles deviate from the experimental values, but the electronic band gap approaches the experimental values at the optimal U-eff values.
COMPUTATIONAL MATERIALS SCIENCE
(2022)
Article
Chemistry, Physical
Xiong Xiao, Fumitaka Hayashi, Hiromasa Shiiba, Sencer Selcuk, Kazuhiro Ishihara, Kenta Namiki, Lei Shao, Hiromasa Nishikiori, Annabella Selloni, Katsuya Teshima
JOURNAL OF PHYSICAL CHEMISTRY C
(2016)
Article
Chemistry, Physical
He Lin, Guido Fratesi, Sencer Selcuk, Gian Paolo Brivio, Annabella Selloni
JOURNAL OF PHYSICAL CHEMISTRY C
(2016)
Article
Chemistry, Physical
Sencer Selcuk, Annabella Selloni
Article
Chemistry, Physical
Sencer Selcuk, Xunhua Zhao, Annabella Selloni
Article
Chemistry, Physical
Sencer Selcuk, Annabella Selloni
JOURNAL OF CHEMICAL PHYSICS
(2014)
Article
Chemistry, Physical
Sencer Selcuk, Annabella Selloni
JOURNAL OF PHYSICAL CHEMISTRY C
(2013)
Article
Chemistry, Multidisciplinary
O. Altan Bozdemir, Ruslan Guliyev, Onur Buyukcakir, Sencer Selcuk, Safacan Kolemen, Gulcihan Gulseren, Tugrul Nalbantoglu, Hande Boyaci, Engin U. Akkaya
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2010)