Search for Articles:
Title / Keyword
Author / Affiliation / Email
Journal
Article Type
 
 
Advanced Search
 
Section
Special Issue
Volume
Issue
Number
Page
 
7.4
5.3
Journals
Nanomaterials
Special Issues
Computational Approaches to Electronic Structures and Properties of Nanomaterials
share announcement

Computational Approaches to Electronic Structures and Properties of Nanomaterials

A special issue of Nanomaterials (ISSN 2079-4991). This special issue belongs to the section "Theory and Simulation of Nanostructures".

Deadline for manuscript submissions: closed (20 March 2024) | Viewed by 2509

Special Issue Editor

Dr. Houyu Zhu

E-Mail Website
Guest Editor
School of Materials Science and Engineering, China University of Petroleum (East China), Qingdao 266580, China
Interests: computational catalysis; petrochemistry; fuel cell

Special Issue Information

Dear Colleagues,

Nanomaterials have emerged as a revolutionary development in materials science and engineering. Their unique electronic properties at the nanoscale have opened doors to countless applications, from electronics and energy storage to catalysis and medicine. However, due to their nanoscale nature, experimental characterization can be challenging and expensive. Computational methods have become indispensable for researchers seeking to addresses these challenges and explore the electronic intricacies of nanomaterials. These methods provide a cost-effective and insightful means to predict, understand, and design electronic structures and properties at the nanoscale.

This Special Issue aims to provide a platform for researchers to disseminate their findings and insights on the electronic structures and properties of nanomaterials using state-of-the-art computational methods, including, but not limited to, density functional theory (DFT), molecular dynamics (MD) simulations, and Monte Carlo simulations. We welcome submissions of original research articles and systematic reviews.

Dr. Houyu Zhu
Guest Editor

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Nanomaterials is an international peer-reviewed open access semimonthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2900 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

Keywords

  • computational science
  • theoretical modeling
  • Density Functional Theory (DFT)
  • Molecular Dynamics (MD) simulations
  • Monte Carlo simulations
  • electronic structures
  • thermal properties
  • charge transport

Published Papers (3 papers)

Download All Papers
Order results
Result details
Show export options expand_more Show export options expand_less
Select all
Export citation of selected articles as:

Research

13 pages, 4101 KiB  
Article
First Principles Study of the Structure–Performance Relation of Pristine Wn+1Cn and Oxygen-Functionalized Wn+1CnO2 MXenes as Cathode Catalysts for Li-O2 Batteries
by Liwei Zhu, Jiajun Wang, Jie Liu, Ruxin Wang, Meixin Lin, Tao Wang, Yuchao Zhen, Jing Xu and Lianming Zhao
Nanomaterials 2024, 14(8), 666; https://doi.org/10.3390/nano14080666 - 11 Apr 2024
Viewed by 454
Abstract
Li-O2 batteries are considered a highly promising energy storage solution. However, their practical implementation is hindered by the sluggish kinetics of the oxygen reduction (ORR) and oxygen evolution (OER) reactions at cathodes during discharging and charging, respectively. In this work, we investigated [...] Read more.
Li-O2 batteries are considered a highly promising energy storage solution. However, their practical implementation is hindered by the sluggish kinetics of the oxygen reduction (ORR) and oxygen evolution (OER) reactions at cathodes during discharging and charging, respectively. In this work, we investigated the catalytic performance of Wn+1Cn and Wn+1CnO2 MXenes (n = 1, 2, and 3) as cathodes for Li-O2 batteries using first principles calculations. Both Wn+1Cn and Wn+1CnO2 MXenes show high conductivity, and their conductivity is further enhanced with increasing atomic layers, as reflected by the elevated density of states at the Fermi level. The oxygen functionalization can change the electronic properties of WC MXenes from the electrophilic W surface of Wn+1Cn to the nucleophilic O surface of Wn+1CnO2, which is beneficial for the activation of the Li-O bond, and thus promotes the Li+ deintercalation during the charge–discharge process. On both Wn+1Cn and Wn+1CnO2, the rate-determining step (RDS) of ORR is the formation of the (Li2O)2* product, while the RDS of OER is the LiO2* decomposition. The overpotentials of ORR and OER are positively linearly correlated with the adsorption energy of the RDS LixO2* intermediates. By lowering the energy band center, the oxygen functionalization and increasing atomic layers can effectively reduce the adsorption strength of the LixO2* intermediates, thereby reducing the ORR and OER overpotentials. The W4C3O2 MXene shows immense potential as a cathode catalyst for Li-O2 batteries due to its outstanding conductivity and super-low ORR, OER, and total overpotentials (0.25, 0.38, and 0.63 V). Full article
(This article belongs to the Special Issue Computational Approaches to Electronic Structures and Properties of Nanomaterials)
►▼ Show Figures

Graphical abstract

14 pages, 3175 KiB  
Article
Density Functional Theory Study of Methanol Steam Reforming on Pt3Sn(111) and the Promotion Effect of a Surface Hydroxy Group
by Ping He, Houyu Zhu, Qianyao Sun, Ming Li, Dongyuan Liu, Rui Li, Xiaoqing Lu, Wen Zhao, Yuhua Chi, Hao Ren and Wenyue Guo
Nanomaterials 2024, 14(3), 318; https://doi.org/10.3390/nano14030318 - 5 Feb 2024
Viewed by 779
Abstract
Methanol steam reforming (MSR) is studied on a Pt3Sn surface using the density functional theory (DFT). An MSR network is mapped out, including several reaction pathways. The main pathway proposed is CH3OH + OH → CH3O → [...] Read more.
Methanol steam reforming (MSR) is studied on a Pt3Sn surface using the density functional theory (DFT). An MSR network is mapped out, including several reaction pathways. The main pathway proposed is CH3OH + OH → CH3O → CH2O → CH2O + OH → CH2OOH → CHOOH → COOH → COOH + OH → CO2 + H2O. The adsorption strengths of CH3OH, CH2O, CHOOH, H2O and CO2 are relatively weak, while other intermediates are strongly adsorbed on Pt3Sn(111). H2O decomposition to OH is the rate-determining step on Pt3Sn(111). The promotion effect of the OH group is remarkable on the conversions of CH3OH, CH2O and trans-COOH. In particular, the activation barriers of the O–H bond cleavage (e.g., CH3OH → CH3O and trans-COOH → CO2) decrease substantially by ~1 eV because of the involvement of OH. Compared with the case of MSR on Pt(111), the generation of OH from H2O decomposition is more competitive on Pt3Sn(111), and the presence of abundant OH facilitates the combination of CO with OH to generate COOH, which accounts for the improved CO tolerance of the PtSn alloy over pure Pt. Full article
(This article belongs to the Special Issue Computational Approaches to Electronic Structures and Properties of Nanomaterials)
►▼ Show Figures

Graphical abstract

12 pages, 15279 KiB  
Article
Numerical Study on Overcoming the Light-Harvesting Limitation of Lead-Free Cs2AgBiBr6 Double Perovskite Solar Cell Using Moth-Eye Broadband Antireflection Layer
by Kyeong-Ho Seo, Swarup Biswas, Junsu Eun, Hyeok Kim and Jin-Hyuk Bae
Nanomaterials 2023, 13(23), 2991; https://doi.org/10.3390/nano13232991 - 22 Nov 2023
Viewed by 834
Abstract
Lead-free Cs2AgBiBr6 double perovskite has emerged as a promising new-generation photovoltaic, due to its non-toxicity, long carrier lifetime, and low exciton binding energies. However, the low power conversion efficiency, due to the high indirect bandgap (≈2 eV), is a challenge [...] Read more.
Lead-free Cs2AgBiBr6 double perovskite has emerged as a promising new-generation photovoltaic, due to its non-toxicity, long carrier lifetime, and low exciton binding energies. However, the low power conversion efficiency, due to the high indirect bandgap (≈2 eV), is a challenge that must be overcome and acts as an obstacle to commercialization. Herein, to overcome the limitations through the light trapping strategy, we analyzed the performance evaluation via FDTD simulation when applying the moth-eye broadband antireflection (AR) layer on top of a Cs2AgBiBr6 double perovskite cell. A parabola cone structure was used as a moth-eye AR layer, and an Al2O3 (n: 1.77), MgF2 (n: 1.38), SiO2 (n: 1.46), and ZnO (n: 1.9) were selected as investigation targets. The simulation was performed assuming that the IQE was 100% and when the heights of Al2O3, MgF2, SiO2, and ZnO were 500, 350, 250, and 450 nm, which are the optimal conditions, respectively, the maximum short-circuit current density improved 41, 46, 11.7, and 15%, respectively, compared to the reference cell. This study is meaningful and innovative in analyzing how the refractive index of a moth-eye antireflection layer affects the light trapping within the cell under broadband illumination until the NIR region. Full article
(This article belongs to the Special Issue Computational Approaches to Electronic Structures and Properties of Nanomaterials)
►▼ Show Figures

Figure 1

Show export options expand_more Show export options expand_less
Select all
Export citation of selected articles as:
 
Displaying articles 1-3
Back to TopTop