Electronic Materials

16 pages, 5074 KiB

Open AccessArticle

Chlorine Adsorption on TiO₂(110)/Water Interface: Nonadiabatic Molecular Dynamics Simulations for Photocatalytic Water Splitting

by Yin-Pai Lin, Dmitry Bocharov, Inta Isakoviča, Vladimir Pankratov, Aleksandr A. Popov, Anatoli I. Popov and Sergei Piskunov

Electron. Mater. 2023, 4(1), 33-48; https://doi.org/10.3390/electronicmat4010004 - 07 Mar 2023

Cited by 4 | Viewed by 1563

Abstract

Chloride is one of the most abundant ions in sea water, which is more available than fresh water. Due to lack of H

_{2}

O adsorbate states near the valence band maximum (VBM) edge, the difficulty of water dissociation incidents has been reported [...] Read more.

Chloride is one of the most abundant ions in sea water, which is more available than fresh water. Due to lack of H

_{2}

O adsorbate states near the valence band maximum (VBM) edge, the difficulty of water dissociation incidents has been reported on the rutile TiO

_{2}

surface as the excitation energy is around the band gap energy of TiO

_{2}

. It is interesting whether the extra chloride can be a benefit to the water dissociation or not. In this study, the models of chlorine adatoms placed on the rutile TiO

_{2}

(110)/water interface are constructed using ab initio methods. The time-dependent spatial charges, bond-lengths of water molecules, and Hirshfeld charges are calculated by real-time time-dependent density functional theory and the Ehrenfest dynamics theory for investigating the excited state nonadiabatic dynamics of water dissociation. This study presents two photoinduced water-splitting pathways related to chlorine and analyzes the photogenerated hole along the reactions. The first step of water dissociation relies on the localized competition of oxygen charges between the dissociated water and the bridge site of TiO

_{2}

for transforming the water into hydroxyl and hydrogen by photoinduced driving force. Full article

(This article belongs to the Special Issue Feature Papers of Electronic Materials II)

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16 pages, 8345 KiB

Open AccessReview

Recent Research Process of Carbon Engineering on Na₃V₂(PO₄)₃ for Sodium-Ion Battery Cathodes: A Mini Review

by Yaxuan He and Haibo Li

Electron. Mater. 2023, 4(1), 17-32; https://doi.org/10.3390/electronicmat4010003 - 31 Jan 2023

Cited by 2 | Viewed by 2240

Abstract

Owing to the 3D open framework, excellent structural stability, and high ionic conductivity, NASICON-type compounds are extensively employed as promising cathode materials for sodium-ion batteries (SIBs). Being one of the representative NASICON-type compounds, the Na₃V₂(PO₄)₃ delivers high theoretical capacity with an operating voltage exceeding 3.3 V, enabling it to be a good candidate for SIBs. Unfortunately, the Na₃V₂(PO₄)₃ suffers from low electronic conductivity. In this work, we briefly review the recent research progress on novel carbon engineering strategies to enhance the electronic conductivity of Na₃V₂(PO₄)₃. Moreover, we will point out the issues relating to the development of NASICON cathode materials and put forward some suggestions. Full article

(This article belongs to the Special Issue Feature Papers of Electronic Materials II)

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2 pages, 157 KiB

Open AccessEditorial

Acknowledgment to the Reviewers of Electronic Materials in 2022

by Electronic Materials Editorial Office

Electron. Mater. 2023, 4(1), 15-16; https://doi.org/10.3390/electronicmat4010002 - 18 Jan 2023

Viewed by 834

Abstract

High-quality academic publishing is built on rigorous peer review [...] Full article

14 pages, 6064 KiB

Open AccessArticle

Study of Electronic Bands of Diatomic Molecules for the Evaluation of Toxicity of Green Crackers Using LIBS Coupled with Chemometric Method

by Darpan Dubey, Rohit Kumar, Abhishek Dwivedi and Awadhesh Kumar Rai

Electron. Mater. 2023, 4(1), 1-14; https://doi.org/10.3390/electronicmat4010001 - 27 Dec 2022

Cited by 1 | Viewed by 1572

Abstract

Laser-induced Breakdown Spectroscopy (LIBS) is primarily an atomic emission spectroscopic method based on analyzing the spectral lines of elements in the laser-induced plasma. However, when the plasma cools down after its ignition, i.e., when one collects the emissions from the plasma after a certain interval of time/gate delay (~1 micro-second), the signature of the electronic bands of diatomic molecules is also observed along with ionic/atomic emission lines. The present manuscript reports the evaluation of toxicity/pollutants in green crackers based on the intensity of the electronic bands of the Aluminum Oxide (AlO), calcium oxide (CaO), and strontium oxide (SrO) molecules observed in the laser-induced plasma of the firecrackers. LIBS spectra of the green crackers show the presence of spectral lines of the heavy/toxic elements such as Al, Ca, Sr, Cr, Cu, and Ba, along with the electronic bands of the AlO, CaO, and SrO. Fourier Transform Infra-Red Spectroscopy (FTIR) has been used to validate the LIBS results and confirm the molecules in these crackers. The concentration of toxic elements in green crackers such as Aluminum (Al), Copper (Cu), and Chromium (Cr) has also been estimated using the Partial Least Square Regression method (PLSR) to evaluate and compare the extent of the toxicity of green crackers. Full article

(This article belongs to the Topic Characterization of Electrochemical Materials)

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Electron. Mater., Volume 4, Issue 1 (March 2023) – 4 articles

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