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
Junjun Wang, Kangkai Yan, Weijiu Huang, Zhibin Lu
Summary: In this study, the oxygen adsorption on the surface of FeCrAl alloys was investigated using density functional theory. The results showed that Cr atoms are prone to interact with O atoms, and Al atoms transfer the most charge to O atoms, resulting in stable bonding. These findings contribute to the understanding of the oxidation resistance of FeCrAl alloys.
APPLIED SURFACE SCIENCE
(2024)
Article
Chemistry, Multidisciplinary
Andrew S. Rosen, Sudarshan Vijay, Kristin A. Persson
Summary: Through data mining and high-throughput density functional theory, a diverse range of metallic compounds with highly localized transition metal d states is identified. Design principles favoring the formation of localized d states are uncovered, with site isolation being a requirement but dilute limit not necessary. The majority of localized d state transition metals exhibit partial anionic character due to charge transfer from neighboring metal species. These findings have implications for heterogeneous catalyst design.
Article
Chemistry, Physical
Lokanath Patra, Govind Mallick, Ravindra Pandey, Shashi P. Karna
Summary: Recently developed tungsten nitride (WN) ultrathin films are potentially good diffusion barriers in electronic and protective coatings. However, the stability and properties of these films are influenced by the surface interactions with impurities. Molecular and dissociative adsorptions of O-2 and H2O on both polar and nonpolar WN surfaces were investigated. The results show that nonpolar and W-terminated polar surfaces are highly reactive to O-2, while N-terminated surfaces have finite energy barriers for O-2 dissociation. Moreover, dissociation of H2O on WN surfaces is not spontaneous. Controlled conditions are recommended to obtain defect-free surfaces for growing energetically stable W-terminated ultrathin films with excellent mechanical strength.
APPLIED SURFACE SCIENCE
(2022)
Article
Chemistry, Multidisciplinary
Valeria Butera, Arianna Massaro, Ana B. Munoz-Garcia, Michele Pavone, Hermann Detz
Summary: Titanium dioxide (TiO2) has been extensively studied for its applications in catalysis and sensing. This study combines two first-principles methods to investigate the molecular recognition event and electronic structure effects on nanoparticles. A comparison of the methodologies helps in selecting an efficient, finite-size structural model for future research on biosensor electrocatalytic processes and biomass conversion catalysis.
FRONTIERS IN CHEMISTRY
(2021)
Article
Materials Science, Ceramics
Sung Gu Kang, Yechan Seong, Keungarp Ryu
Summary: This study investigates thermodynamically NO2 capture materials based on metal oxide systems using first-principles approaches. BaO and SrO are found to have good NO2 capture performances and can be used for NO2 capture under certain temperature and pressure conditions. Furthermore, NO2 adsorption on a BaO-SrO alloy system is systematically analyzed.
JOURNAL OF THE AMERICAN CERAMIC SOCIETY
(2022)
Article
Chemistry, Physical
Lanchun Zhang, Ranyun Hu, Can Li, Yinyan Gong, Lengyuan Niu
Summary: The density functional theory calculations were used to investigate the Raman performances of stable CuAg and CuAu clusters for 4-NBT probe molecule. Suitable alloying designs in atomic level were found to reduce cost and enhance Raman signal of noble nanoparticles. The designed clusters exhibited enhanced Raman diffraction peak intensity beyond 11.0% compared to the 4-NBT molecule on the Ag4, Ag13 and Au13 clusters. This strategy could be applied to designing noble metal based surface-enhanced Raman materials with low cost and high enhancement ability by adjusting the atom site in atomic level.
CHEMICAL PHYSICS LETTERS
(2023)
Article
Multidisciplinary Sciences
Dahvyd Wing, Guy Ohad, Jonah B. Haber, Marina R. Filip, Stephen E. Gant, Jeffrey B. Neaton, Leeor Kronik
Summary: This study presents a simple and inexpensive method to accurately predict fundamental band gaps of crystalline solid-state systems. The method, based on nonempirical optimal tuning of a screened range-separated hybrid functional, has been benchmarked against experiment and found to yield quantitative accuracy across a range of systems.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
(2021)
Article
Chemistry, Multidisciplinary
Yanlin Yu, Zhiming Liu, Wenxian Huang, Shan Zhou, Zuofu Hu, Ligen Wang
Summary: Adsorption-induced surface segregation can significantly affect the behavior of metal alloy surface, and the strength of surface-adsorbate binding directly influences the segregation behavior. This study provides a theoretical basis for the practical application of Cu-Ni alloy as CO2 reduction catalysts.
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
(2022)
Article
Engineering, Environmental
Quanbin Fu, Tingting Zhang, Xin Sun, Shikai Zhang, Geoffrey I. N. Waterhouse, Chuan Sun, Houshen Li, Shiyun Ai
Summary: A pyridine-based covalent organic framework (Pyridine-COF) was synthesized and demonstrated high selectivity and adsorption capacity for mercury ions. The framework showed good reusability and mainly relied on chelation for adsorption.
CHEMICAL ENGINEERING JOURNAL
(2023)
Article
Chemistry, Multidisciplinary
Francesco Filippone, Saeed Younis, Giuseppe Mattioli, Marco Felici, Elena Blundo, Antonio Polimeni, Giorgio Pettinari, Damiano Giubertoni, Eduard Sterzer, Kerstin Volz, Dan Fekete, Eli Kapon, Aldo Amore Bonapasta
Summary: In dilute nitride InyGa1-yAs1-xNx alloys, the neutralization of nitrogen by hydrogen is significantly inhibited when the number of In-N bonds increases. Density functional theory calculations reveal that only in the In-rich nitrogen environment, the host matrix selectively acts on the N-H complexes.
ADVANCED FUNCTIONAL MATERIALS
(2022)
Article
Engineering, Environmental
Shuhui Zhang, Liwei Wang, Yan Zhang, Fan Cao, Qie Sun, Xiaohan Ren, Ronald Wennersten
Summary: The study explores the influence mechanism of hydroxyl groups on the adsorption of SO2 by activated carbon through experiments and simulations. The results show that hydroxyl functional groups promote the physical adsorption of SO2 on activated carbon by increasing its polarity. The hydroxyl groups also enhance the physisorption of SO2 and H2O through dipole-dipole interactions and hydrogen bonding. The coexistence of SO2, H2O, and O2 on activated carbon promotes their mutual physisorption through non-covalent interactions.
JOURNAL OF ENVIRONMENTAL CHEMICAL ENGINEERING
(2022)
Article
Biochemistry & Molecular Biology
Min Gao, Yong-Qi Ding, Jia-Bi Ma
Summary: This study reports on the N-2 adsorption on well-defined Y2C4H0,1- cluster anions under mild conditions. The results show that N-2 adsorption on Y2C4H- clusters is 50 times more reactive than on Y2C4- clusters. Further analysis reveals the important role of the H atom in modifying the charge distribution and facilitating the approach of N-2 to Y2C4H-.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2022)
Article
Chemistry, Physical
Logan J. Augustine, Ali Abbaspour Tamijani, Jennifer L. Bjorklund, Hind A. Al-Abadleh, Sara E. Mason
Summary: The interactions between organic molecules and mineral surfaces are influenced by various factors, including adsorbate speciation, surface atomic and electronic structure, and environmental conditions. This study used Density Functional Theory (DFT) to model the inner-sphere adsorption of oxalate and pyrocatechol on different alpha-Fe2O3 surfaces. The results revealed that each surface facet has a unique factor that determines the site preference. The findings provide insights into understanding the adsorption processes occurring at the surface-aqueous interface.
JOURNAL OF COLLOID AND INTERFACE SCIENCE
(2022)
Article
Engineering, Environmental
Ming Lei, Yanchao Zhang, Mengyao Wang, Weijing Yang, Zhengyang Gao
Summary: In this study, the adsorption capability of Ti-doped graphene was investigated for arsenic species As4, As2, and AsH3. Different adsorption behaviors were observed for the three arsenic species, with As4 showing dissociation, As2 forming ionic and covalent bonds, and AsH3 exhibiting weak chemisorption mainly controlled by ionic interactions. The relationship between adsorption activity and electronic structure was explained using the partial d-band center, especially for As2 adsorption on Ti/GS, and Fermi softness was used to describe the adsorption activity of Ti/GS.
CHEMICAL ENGINEERING JOURNAL
(2021)
Article
Chemistry, Physical
Yucheng Huang, Hai Liu, Chongyi Ling, Xi Chen, Danmei Zhou, Sufan Wang
JOURNAL OF PHYSICAL CHEMISTRY C
(2015)
Article
Chemistry, Physical
YuCheng Huang, Danmei Zhou, Xi Chen, Hai Liu, Chan Wang, Sufan Wang
Article
Optics
Jun Wen, Yau-Yuen Yeung, Lixin Ning, Chang-Kui Duan, Yucheng Huang, Jie Zhang, Min Yin
JOURNAL OF LUMINESCENCE
(2016)
Article
Chemistry, Physical
Lixin Ning, Xiaoxiao Huang, Jiancheng Sun, Shizhong Huang, Mingyue Chen, Zhiguo Xia, Yucheng Huang
JOURNAL OF PHYSICAL CHEMISTRY C
(2016)
Article
Chemistry, Physical
Yucheng Huang, Hai Liu, Xi Chen, Danmei Zhou, Chan Wang, Jinyan Du, Tao Zhou, Sufan Wang
JOURNAL OF PHYSICAL CHEMISTRY C
(2016)
Article
Chemistry, Physical
Yucheng Huang, Xi Chen, Danmei Zhou, Hai Liu, Chan Wang, Jinyan Du, Lixin Ning, Sufan Wang
JOURNAL OF PHYSICAL CHEMISTRY C
(2016)
Article
Chemistry, Multidisciplinary
Yan Zhao, Yucheng Huang, Hui Zhu, Qingqing Zhu, Yunsheng Xia
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2016)
Article
Materials Science, Multidisciplinary
Lixin Ning, Xiaowen Ji, Yuanyuan Dong, Wei Jin, Yucheng Huang, Zaifa Pan, Peter A. Tanner
JOURNAL OF MATERIALS CHEMISTRY C
(2016)
Article
Optics
Xiaoxiao Huang, Jiancheng Sun, Xiaowei Sheng, Yucheng Huang, Lixin Ning
JOURNAL OF LUMINESCENCE
(2017)
Article
Chemistry, Multidisciplinary
Y. C. Huang, X. Chen, C. Wang, L. Peng, Q. Qian, S. F. Wang
Article
Chemistry, Inorganic & Nuclear
Litian Lin, Lixin Ning, Rongfu Zhou, Chunyan Jiang, Mingying Peng, Yucheng Huang, Jun Chen, Yan Huang, Ye Tao, Hongbin Liang
INORGANIC CHEMISTRY
(2018)
Article
Chemistry, Physical
Xiaoxiao Huang, Jiancheng Sun, Jun Wen, Yucheng Huang, Lixin Ning
JOURNAL OF ALLOYS AND COMPOUNDS
(2018)
Article
Chemistry, Physical
Shifeng Qian, Xiaowei Sheng, Yong Zhou, Xiaozhen Yan, Yangmei Chen, Yucheng Huang, Xiaofen Huang, Eryin Feng, Wuying Huang
JOURNAL OF PHYSICAL CHEMISTRY C
(2018)
Article
Chemistry, Multidisciplinary
Chan Wang, Lei Peng, Qi Qian, Jinyan Du, Sufan Wang, Yucheng Huang
Article
Materials Science, Multidisciplinary
Lixin Ning, Xiaoxiao Huang, Yucheng Huang, Peter A. Tanner
JOURNAL OF MATERIALS CHEMISTRY C
(2018)