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The Role of Ion-Polaron Electrostatic Attraction on Zn Migration in α-VO for Zinc Ion Battery: Insights from First-Principles Calculations.
J Phys Chem Lett
January 2025
Institute for Sustainable Energy/Department of Chemistry, College of Sciences, Shanghai University, Shanghai 200444, China.
The migration of Zn ions is significantly more challenging compared to that of Li ions within the same crystalline framework, leading to poor rate performance of zinc-ion batteries (ZIBs). Compared to Li, the slower migration rate of Zn is vaguely attributed to the stronger electrostatic interaction induced by Zn. Herein, the rule of how the size of the migration channel and electrostatic interaction affect Zn and Li migration in α-VO has been systematically investigated by first-principle calculations.
View Article and Find Full Text PDFA DFT study of pure and Si-decorated boron nitride allotrope Irida monolayer as an effective sensor for hydroxyurea drug.
J Mol Graph Model
January 2025
Department of Pharmaceutical Chemistry, College of Pharmacy, King Saud University, PO Box 2457, Riyadh, 11451, Saudi Arabia.
Investigating effective nanomaterials for the detection of hydroxyurea anticancer drugs is essential for promoting human health and safeguarding environmental integrity. This research utilized first-principles estimations for examining the adhesion and electronic characteristics of hydroxyurea (HU) on both pristine and Si-decorated innovative two-dimensional boron nitride allotrope, known as Irida analogous (Ir-BNNS). Analyzing the adsorption energy revealed that the HU molecule has a significant interaction (E = -1.
View Article and Find Full Text PDF(ZnO) Cluster Decorated 2D Porous CN Materials as Efficient Solar Cells.
J Phys Chem A
January 2025
College of Physics Science and Technology, Yangzhou University, Yangzhou 225009, China.
Developing high-performance solar cells is a practical way to improve clean energy conversion efficiency. However, the performance of solar cells faces challenges such as fast carrier combination, poor stability, and limited solar light harvesting. Herein, we propose a strategy by decorating periodic holes in two-dimensional (2D) porous carbon-nitrogen (CN) materials with a zero-dimensional (0D) semiconducting (ZnO) cluster.
View Article and Find Full Text PDFExploring the Conformational Space of a Sulfonyl-Based Ionic Liquid on Platinum-Based Mono and Bimetallic Surfaces.
Langmuir
January 2025
Centre for Computational and Data Sciences, Indian Institute of Technology Kharagpur, West Bengal 721302, India.
Understanding the arrangement of ionic liquids at the interface and their interactions with the surface is crucial for enhancing selectivity in heterogeneous reactions for practical applications. In this study, we investigate the nature of the adsorption and structural orientations of a sulfonyl-based ionic liquid on platinum-based mono- and bimetallic (111) surfaces employing replica exchange molecular dynamics and first-principles density functional theory calculations. More than 30 confirmations of the ionic liquid are identified on both monometallic and bimetallic surfaces.
View Article and Find Full Text PDFPutting Charge Transfer Degree as a Bridge Connecting Surface-Enhanced Raman Spectroscopy and Photocatalysis.
Angew Chem Int Ed Engl
January 2025
Jilin University, State Key Laboratory of Supramolecular Structure and Materials, 2699 Qianjin Street, 130012, Changchun, CHINA.
To date, few systematic approach has been established for predicting catalytic performance by analyzing the spectral information of molecules adsorbed on photocatalyst surfaces. Effective charge transfer (CT) between the semiconductor photocatalysts and surface-absorbed molecules is essential for enhancing catalytic activity and optimizing light energy utilization. This study aimed to validate the surface-enhanced Raman spectroscopy (SERS) based on the CT enhancement mechanism in investigating the CT process during semiconductor photocatalytic C-C coupling model reactions.
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