Article
Chemistry, Physical
Guocai Lv, Changli Zhu, Hao Zhang, Ye Su, Ping Qian
Summary: This study investigates the mechanism of CO2 adsorption on active Mg-O sites formed after calcination of Mg-Al-CO3 layered double hydroxide. The results show that Al doping and surface vacancy activate the surface and change CO2 adsorption from physisorption to chemisorption. Aluminum doping forms a new Mg-O chemical bond, while surface vacancy forms new C-O and Mg-O chemical bonds.
APPLIED SURFACE SCIENCE
(2022)
Article
Nanoscience & Nanotechnology
Zhi Li, Xianli Su, Xinfeng Tang
Summary: Among thermoelectrics, SnS is a promising candidate due to its low cost, abundance, and environmental friendliness. However, there are few theoretical studies on the charge and heat transport mechanism in SnS. This work reveals an abnormal optical-phonon-dominated L mode in SnS and highlights the essential role of optical phonons in charge transport. The findings suggest that SnS can achieve high thermoelectric performance without band engineering and identify dopants that effectively enhance the hole concentration.
ACS APPLIED MATERIALS & INTERFACES
(2022)
Article
Energy & Fuels
Xingyou Liang, Xuefeng Ren, Mingmin Guo, Yanqiang Li, Wei Xiong, Weixin Guan, Liguo Gao, Anmin Liu
Summary: The research focuses on the catalytic role of AuCu bimetallic clusters in the CO2 reduction reaction, revealing that symmetric AuCu clusters exhibit optimal stability, Cu doping can reduce reaction barriers, and Au1Cu5 and Au2Cu4 clusters show the most significant catalytic effects.
INTERNATIONAL JOURNAL OF ENERGY RESEARCH
(2021)
Article
Physics, Multidisciplinary
Jinyu Li, Chunlei Zhao, Wei Li, Qingying Ren, Jie Xu, Wei Xu
Summary: This study investigates the geometric structure and electronic properties of intrinsic silicene and gallium-doped silicene using first-principles calculations. The adsorption properties of CO, SO2, NH3, and H2O molecules on these materials were analyzed. The results demonstrate that gallium-doped silicene exhibits stronger adsorption capacity compared to intrinsic silicene.
Article
Physics, Applied
Bingkang Li, Junkai Wang, Chuan-Hui Zhang
Summary: This study investigated the effects of doping V, Nb, Cd, Ag, Ge, and Sb elements on the S phase in Al-Zn-Cu-Mg alloys using first-principles calculations. The results showed that Ag atoms can spontaneously dope into the S phase, while Ge and Sb doping can improve toughness and plasticity. Doping Ge, V, or Nb can reduce the anisotropy of the Al2CuMg phase and increase hardness in the doped structures.
MODERN PHYSICS LETTERS B
(2021)
Article
Biochemistry & Molecular Biology
Xueli Sun, Xuejun Su, Dechun Li, Lihua Cao
Summary: The study conducted first-principles calculations to explore the structural and electronic properties of Bi-doped Hg0.75Cd0.25Te, revealing the amphoteric behavior of Bi and its impact on the host atoms, demonstrating a typical amphoteric substitution effect of group V elements.
Article
Chemistry, Physical
Gang Wang, Weiquan Cai, Ting Fan, Yongfei Ji
Summary: The study investigates the activity of N-doped graphdiyne for electrochemical N-2 reduction reaction using density functional theory. It shows that sp-N-2 GDY is the most active model, while pyridinic-N GDY follows a Mars-van Krevelen pathway. Graph-C vacancy efficiently reduces N-2, enhancing the selectivity for NRR over HER.
APPLIED SURFACE SCIENCE
(2021)
Article
Chemistry, Physical
Ziyang Zhang, Liming Liu, Canhui Xu, Shuanglin Hu
Summary: The hydrogen adsorption and diffusion behaviors on clean and doped Zr(0001) surfaces were studied using first-principles calculations. It was found that most dopants promote hydrogen adsorption on next nearest neighbor sites and enhance hydrogen diffusion on the surface plane and penetration into subsurface layers. Element doping may facilitate hydride nucleation in Zr alloys.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2022)
Article
Materials Science, Multidisciplinary
Hexige Wuliji, Kunpeng Zhao, Xiaomeng Cai, Huirong Jing, Yaowei Wang, Haoran Huang, Tian-Ran Wei, Hong Zhu, Xun Shi
Summary: Ag2Q-based silver chalcogenides (Q = S, Se, Te) have excellent thermoelectric properties due to their suitable band gaps, high electron mobilities, and remarkable ductility. The native n-type conduction and p-type undopability mechanism of Ag2Q has been investigated using first-principles calculations. The calculations reveal that Ag interstitials with low formation energy are desirable for native n-type conduction, while the small and negative dopability windows explain the p-type undopability of Ag2Q. This study provides valuable guidance for defect chemistry calculations in other narrow-gap semiconductors.
MATERIALS TODAY PHYSICS
(2023)
Article
Chemistry, Multidisciplinary
Dongshuai Hou, Zhiheng Ding, Pan Wang, Muhan Wang, Qingqing Xu, Xinpeng Wang, Jing Guan, Yahui Su, Yue Zhang
Summary: Using density functional theory and ab initio molecular dynamics, this study investigates the hydration properties of Cu-doped β-C2S. The results show that Cu-doping influences the crystal and electronic structure of β-C2S, promotes dissociation adsorption of water molecules on the surface, and enhances the hydration reactivity. This has significant implications for the application of copper tailings and the C2S phase in cement green production.
ACS SUSTAINABLE CHEMISTRY & ENGINEERING
(2022)
Article
Chemistry, Physical
Yue Li, Hongbo Zeng, Hao Zhang
Summary: In this study, the effect of impurity metal doping on the initial stage of calcite growth was investigated using first-principles methods. The adsorption of the CaCO3 molecule on anhydrous and hydrated calcite surfaces doped with Mg, Cu, Zn, Sr, and Ba was analyzed, as well as the interactions between water molecules and the different dopants. The results suggest that the adsorption ability of anhydrous calcite surfaces towards the CaCO3 molecule is determined by the size of the dopant, while the adsorption behavior for water molecules is dominated by chemical bonding. The study provides new insights into the inhibiting mechanism of Mg, Cu, and Zn impurities on calcite growth and highlights the feasibility of using Sr and Ba dopants to facilitate calcite growth and mineralize toxic Sr and Ba from contaminated environments.
APPLIED SURFACE SCIENCE
(2023)
Article
Materials Science, Multidisciplinary
Shuangshuang Tian, Benli Liu, Yingxiang Wang, Huihui Li, Feng Hu, Jiahao Wang, Xiaoxing Zhang
Summary: Partial discharge (PD) is a common phenomenon in air switchgear operation and detecting PD is crucial for ensuring safety. This paper investigates the stability and adsorption performance of Cu-doped HfSe2, a potential material for gas sensors, and calculates its sensing characteristics for air decomposition products. The results show that Cu-HfSe2 is stable and has strong adsorption and sensitivity to O3, CO, and NO2, making it suitable for detecting CO and NO2. This study provides a theoretical basis for the application of Cu-HfSe2 in gas sensors.
MATERIALS TODAY COMMUNICATIONS
(2023)
Article
Chemistry, Multidisciplinary
Eleonora Pavoni, Elaheh Mohebbi, Davide Mencarelli, Pierluigi Stipa, Emiliano Laudadio, Luca Pierantoni
Summary: This study focuses on investigating and comparing different polymorphs and doping percentages of HfO2 systems. Density functional theory methods are used to optimize the geometry and study the optical properties of the systems. The effects of doping Y elements are analyzed and compared with experimental data. The results show that Y doping affects the formation energy and optical properties of HfO2 polymorphs. With a doping percentage not exceeding 12%, a stabilization of the cubic phase fraction and an increase of the dielectric constant are observed.
Article
Biochemistry & Molecular Biology
He Li, Ying Wang, Guili Liu, Lin Wei, Duo Wang
Summary: Based on first-principles calculations, we investigated the electronic structure and optical properties of Mo-doped monolayer ReS2. The results showed that doping affected the structural stability and optical properties of the system, with the band gap decreasing and the peak reflectivity experiencing a redshift with increasing doping concentration.
JOURNAL OF MOLECULAR MODELING
(2022)
Article
Chemistry, Multidisciplinary
S. Nachimuthu, H. -J. Cheng, H. Jj. Lai, Y. -H. Cheng, Rui-Tong Kuo, W. G. Zeier, B. J. Hwang, J. -C. Jiang
Summary: This study highlights the importance of improving moisture stability without degrading the ionic conductivity of Li10GeP2S12 (LGPS) based solid-state electrolytes (SSEs). By using density functional theory calculations, it is found that the addition of selenium atoms on the LGPS surface can effectively suppress H2S evolution and improve chemical stability. Additionally, ab initio molecular dynamics simulations predict the Li+ ion transport properties of selenium-doped LGPS compounds.
MATERIALS TODAY CHEMISTRY
(2022)
