scholarly journals Combined first-principles calculations and experimental study on the photocatalytic mechanism of natural dolomite

RSC Advances ◽  
2021 ◽  
Vol 11 (39) ◽  
pp. 24416-24423
Author(s):  
Xiaomin Hou ◽  
Qi Cheng ◽  
Jianrong Wang ◽  
Qingfeng Wu ◽  
Weibin Zhang
Keyword(s):  
Experimental Study ◽  
Photocatalytic Activity ◽  
First Principles ◽  
Low Cost ◽  
Isomorphous Substitution ◽  
First Principles Calculations ◽  
Photocatalytic Mechanism

Natural dolomite exhibits notable photocatalytic activity due to the isomorphous substitution of Fe2+ for Mg2+ in the lattice, implying that it can be used as a low-cost photocatalyst.

scholarly journals Fabrication of Robust Hydrogen Evolution Reaction Electrocatalyst Using Ag2Se by Vacuum Evaporation

Nanomaterials ◽  
2019 ◽  
Vol 9 (10) ◽  
pp. 1460
Author(s):  
Sajjad Hussain ◽  
Jinwoong Chae ◽  
Kamran Akbar ◽  
Dhanasekaran Vikraman ◽  
Linh Truong ◽  
...  
Keyword(s):  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
First Principles ◽  
Hydrogen Adsorption ◽  
Hydrogen Generation ◽  
Low Cost ◽  
First Principles Calculations ◽  
Electrochemical Surface Area ◽  
Complex Catalyst ◽  
Catalyst Synthesis

Much research has been done on reliable and low-cost electrocatalysts for hydrogen generation by water splitting. In this study, we synthesized thin films of silver selenide (Ag2Se) using a simple thermal evaporation route and demonstrated their electrocatalytic hydrogen evolution reaction (HER) activity. The Ag2Se catalysts show improved electrochemical surface area and good HER electrocatalytic behavior (367 mV overpotential @ 10 mA·cm−2, exchange current density: ~1.02 × 10−3 mA·cm−2, and Tafel slope: 53 mV·dec−1) in an acidic medium). The reliability was checked in 0.5 M sulfuric acid over 20 h. Our first-principles calculations show the optimal energy of hydrogen adsorption, which is consistent with experimental results. The works could be further extended for finding a new catalyst by associating the selenide, sulfide or telluride-based materials without complex catalyst synthesis procedures.

Tailoring the photocatalytic activity of WO3 by Nb-F codoping from first-principles calculations

2018 ◽  
Vol 56 (5) ◽  
pp. 2285-2290
Author(s):  
Ying Xu ◽  
Ying Zhou ◽  
Guo Zheng Nie ◽  
Daifeng Zou ◽  
Zhi Min Ao
Keyword(s):  
Photocatalytic Activity ◽  
First Principles ◽  
First Principles Calculations

A first principles calculations and experimental study of the ground- and excited-state properties of ladder oligo(p-aniline)s

2005 ◽  
Vol 122 (10) ◽  
pp. 104303 ◽  
Author(s):  
Michel Belletête ◽  
Gilles Durocher ◽  
Sébastien Hamel ◽  
Michel Côté ◽  
Salem Wakim ◽  
...  
Keyword(s):  
Experimental Study ◽  
Excited State ◽  
First Principles ◽  
First Principles Calculations

scholarly journals Structural Evolution, Redox Mechanism, and Ionic Diffusion in Rhombohedral Na2FeFe(CN)6 for Sodium-Ion Batteries: First-Principles Calculations

2022 ◽  
Author(s):  
Ya-Ping Wang ◽  
B. P. Hou ◽  
Xin-Rui Cao ◽  
Shunqing Wu ◽  
Zi-Zhong Zhu
Keyword(s):  
First Principles ◽  
Rational Design ◽  
Low Cost ◽  
Magnetic Moments ◽  
Three Dimensional ◽  
Structural Evolution ◽  
Sodium Ion ◽  
High Rate ◽  
Sodium Ion Batteries ◽  
First Principles Calculations

Abstract Prussian blue analogs (Na2FeFe(CN)6) have been regarded as potential cathode materials for sodium-ion batteries (SIBs) due to their low-cost iron resources and open framework. Herein, the detailed first-principles calculations have been performed to investigate the electrochemical properties of NaxFeFe(CN)6 during Na ion extraction. The material undergoes a phase transition from a dense rhombohedral to open cubic structure upon half-desodiation, which is resulted from competition of the Na−N Coulomb attraction and d−π covalent bonding of Fe−N. The analyses on the density of states, magnetic moments and Bader charges of NaxFeFe(CN)6 reveal that there involve in the successive redox reactions of high-spin Fe2+/Fe3+ and low-spin Fe2+/Fe3+ couples during desodiation. Moreover, the facile three-dimensional diffusion channels for Na+ ions exhibit low diffusion barriers of 0.4 eV ~ 0.44 eV, which ensures a rapid Na+ transport in the NaxFeFe(CN)6 framework, contributing to high rate performance of the battery. This study gives a deeper understanding of the electrochemical mechanisms of NaxFeFe(CN)6 during Na+ extraction, which is beneficial for the rational design of superior PBA cathodes for SIBs.

Structural and Physical Properties of ZrSi2 under High Pressure: Experimental Study and First-Principles Calculations

2018 ◽  
Vol 58 (1) ◽  
pp. 405-410 ◽  
Author(s):  
Haihua Chen ◽  
Hao Liang ◽  
Fang Peng ◽  
Huishan Li ◽  
Bin Wang ◽  
...  
Keyword(s):  
Experimental Study ◽  
High Pressure ◽  
Physical Properties ◽  
First Principles ◽  
First Principles Calculations

Combined First-Principles Calculations and Experimental Study of the Phonon Modes in the Multiferroic Compound GeV4S8

2017 ◽  
Vol 121 (6) ◽  
pp. 3522-3529 ◽  
Author(s):  
Elena Cannuccia ◽  
Vinh Ta Phuoc ◽  
Benjamin Brière ◽  
Laurent Cario ◽  
Etienne Janod ◽  
...  
Keyword(s):  
Experimental Study ◽  
First Principles ◽  
First Principles Calculations ◽  
Phonon Modes

scholarly journals First-Principles Calculations, Experimental Study, and Thermodynamic Modeling of the Al-Co-Cr System

PLoS ONE ◽  
2015 ◽  
Vol 10 (4) ◽  
pp. e0121386 ◽  
Author(s):  
Xuan L. Liu ◽  
Thomas Gheno ◽  
Bonnie B. Lindahl ◽  
Greta Lindwall ◽  
Brian Gleeson ◽  
...  
Keyword(s):  
Experimental Study ◽  
Thermodynamic Modeling ◽  
First Principles ◽  
First Principles Calculations ◽  
Cr System
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