Recent atomistic modelling studies of energy materials: batteries included

2010 ◽  
Vol 368 (1923) ◽  
pp. 3255-3267 ◽  
Author(s):  
M. Saiful Islam
Keyword(s):  
Functional Materials ◽  
Rechargeable Lithium Batteries ◽  
Energy Materials ◽  
Metal Phosphates ◽  
Global Challenge ◽  
Atomistic Modelling ◽  
Energy Conversion And Storage ◽  
Modelling Studies ◽  
Fundamental Insight ◽  
Storage Technologies

Advances in functional materials for energy conversion and storage technologies are crucial in addressing the global challenge of green sustainable energy. This article aims to demonstrate the valuable role that modern modelling techniques now play in providing deeper fundamental insight into novel materials for rechargeable lithium batteries and solid oxide fuel cells. Recent work is illustrated by studies on important topical materials encompassing transition-metal phosphates and silicates for lithium battery electrodes, and apatite-type silicates for fuel cell electrolytes.

scholarly journals Solid-State Materials for Clean Energy: Insights from Atomic-Scale Modeling

MRS Bulletin ◽  
2009 ◽  
Vol 34 (12) ◽  
pp. 935-941 ◽  
Author(s):  
M. Saiful Islam ◽  
Peter R. Slater
Keyword(s):  
Solid State ◽  
Clean Energy ◽  
Proton Conductors ◽  
Atomic Scale ◽  
Computational Techniques ◽  
Rechargeable Lithium Batteries ◽  
Ion Migration ◽  
Global Challenge ◽  
Solid State Ionics ◽  
Energy Conversion And Storage

AbstractFundamental advances in solid-state ionics for energy conversion and storage are crucial in addressing the global challenge of cleaner energy sources. This review aims to demonstrate the valuable role that modern computational techniques now play in providing deeper fundamental insight into materials for solid oxide fuel cells and rechargeable lithium batteries. The scope of contemporary work is illustrated by studies on topical materials encompassing perovskite-type proton conductors, gallium oxides with tetrahedral moieties, apatite-type silicates, and lithium iron phosphates. Key fundamental properties are examined, including mechanisms of ion migration, dopant-defect association, and surface structures and crystal morphologies.

scholarly journals Butterfly wing architectures inspire sensor and energy applications

2020 ◽  
Author(s):  
Maurice I Osotsi ◽  
Wang Zhang ◽  
Imran Zada ◽  
Jiajun Gu ◽  
Qinglei Liu ◽  
...  
Keyword(s):  
Environmental Remediation ◽  
Light Trapping ◽  
Functional Materials ◽  
Butterfly Wing ◽  
Energy Materials ◽  
Energy Applications ◽  
Wing Scale ◽  
Improved Performance ◽  
And Performance ◽  
External Stimuli

Abstract Natural biological systems are constantly developing efficient mechanisms to counter adverse effects of increasing human population and depleting energy resources. Their intelligent mechanisms are characterized by the ability to detect changes in the environment, store and evaluate information, and respond to external stimuli. Bio-inspired replication into man-made functional materials guarantees enhancement of characteristics and performance. Specifically, butterfly architectures have inspired the fabrication of sensor and energy materials by replicating their unique micro/nanostructures, light-trapping mechanisms and selective responses to external stimuli. These bio-inspired sensor and energy materials have shown improved performance in harnessing renewable energy, environmental remediation and health monitoring. Therefore, this review highlights recent progress reported on the classification of butterfly wing scale architectures and explores several bio-inspired sensor and energy applications.

Analytical Transport Network Theory for Onsager, Coupled Flows: Part 2—Network-Scale Modeling of Linear, Electrokinetic Flow

2020 ◽  
Vol 18 (2) ◽  
Author(s):  
Alex P. Cocco ◽  
Kyle N. Grew
Keyword(s):  
Three Dimensional ◽  
Initial Step ◽  
Transport Network ◽  
Scale Model ◽  
Computationally Efficient ◽  
Coupled Flow ◽  
Electrokinetic Flow ◽  
Network Scale ◽  
Energy Conversion And Storage ◽  
Storage Technologies

Abstract The analytical transport network (ATN) model was developed to study transport through heterogeneous and hierarchical microstructural networks. Here, ATN is extended to electrokinetic flow, a linear, coupled flow that satisfies Onsager’s reciprocity relations. In Part 1, a channel-scale model was developed to describe electrokinetic flow through a channel of arbitrary morphology. In Part 2, we exploit the computational economy of the channel-scale model to develop an efficient network-scale model of electrokinetic flow in large, geometrically complex material structures. The corresponding algorithm for applying the theory to voxel-based, three-dimensional (3D) images is automated and computationally efficient. In addition, it provides a means for rapidly obtaining a structure’s tortuosity factor from a 3D image. We outline the manner in which morphology and topology exerts an additional influence on electrokinetic flow relative to pure conduction and viscous fluid flow. The effort represents an important initial step in extending the ATN approach to a broader range of linear and eventually nonlinear coupled flow phenomena. The extension is relevant to a number of technological fields, including emerging energy conversion and storage technologies.

The role of oxygen vacancies of ABO3 perovskite oxides in the oxygen reduction reaction

2020 ◽  
Vol 13 (5) ◽  
pp. 1408-1428 ◽  
Author(s):  
Qianqian Ji ◽  
Lei Bi ◽  
Jintao Zhang ◽  
Haijie Cao ◽  
X. S. Zhao
Keyword(s):  
Oxygen Reduction Reaction ◽  
Oxygen Reduction ◽  
Oxygen Vacancies ◽  
Reduction Reaction ◽  
Electrochemical Reactions ◽  
Abo3 Perovskite ◽  
Energy Conversion And Storage ◽  
Storage Technologies ◽  
And Storage

The oxygen reduction reaction (ORR) is one of the most important electrochemical reactions in energy conversion and storage technologies, such as fuel cells and metal–air batteries.

scholarly journals The Analysis of the Characteristic Development of Material Chemistry Specialty under the Background of "Big Materials"

2019 ◽  
Vol 3 (3) ◽  
pp. 172
Author(s):  
Zegong Zhang
Keyword(s):  
Material Science ◽  
Rapid Development ◽  
Functional Materials ◽  
New Materials ◽  
Energy Materials ◽  
Chemistry Major ◽  
Material Chemistry ◽  
Nanometer Materials ◽  
New Energy ◽  
Teaching Purpose

<p>With the rapid development of science and technology, the material discipline also developed rapidly, and gradually developed a lot of new materials. With the emergence of new materials, there are many specialties such as nanometer materials and technology, functional materials, new energy materials and devices. The material chemistry major is a kind of material and chemistry cross traditional major. The teaching purpose of material chemistry major is to improve students' knowledge and skills in material chemistry, so that they can carry out scientific research, teaching, development and other management work in engineering, material science and other related industries, and become an innovative talent in the field of material science. At present, in the environment of rapid development of large materials, the most prominent problem of material chemistry major is how to highlight the specialty characteristics as much as possible in this environment, so as to realize the construction and development of specialty characteristics.</p>

scholarly journals Aggregate-State Effects in the Atomistic Modeling of Organic Materials for Electrochemical Energy Conversion and Storage Devices: A Perspective

Molecules ◽  
2020 ◽  
Vol 25 (9) ◽  
pp. 2233 ◽  
Author(s):  
Sergei Manzhos
Keyword(s):  
Energy Conversion ◽  
Charge Transport ◽  
Electrode Materials ◽  
Organic Materials ◽  
Optoelectronic Devices ◽  
Functional Materials ◽  
Aggregate State ◽  
Energy Conversion And Storage ◽  
Organic Batteries ◽  
And Storage

Development of new functional materials for novel energy conversion and storage technologies is often assisted by ab initio modeling. Specifically, for organic materials, such as electron and hole transport materials for perovskite solar cells, LED (light emitting diodes) emitters for organic LEDs (OLEDs), and active electrode materials for organic batteries, such modeling is often done at the molecular level. Modeling of aggregate-state effects is onerous, as packing may not be known or large simulation cells may be required for amorphous materials. Yet aggregate-state effects are essential to estimate charge transport rates, and they may also have substantial effects on redox potentials (voltages) and optical properties. This paper summarizes recent studies by the author’s group of aggregation effects on the electronic properties of organic materials used in optoelectronic devices and in organic batteries. We show that in some cases it is possible to understand the mechanism and predict specific performance characteristics based on simple molecular models, while in other cases the inclusion of effects of aggregation is essential. For example, it is possible to understand the mechanism and predict the overall shape of the voltage-capacity curve for insertion-type organic battery materials, but not the absolute voltage. On the other hand, oligomeric models of p-type organic electrode materials can allow for relatively reliable estimates of voltages. Inclusion of aggregate state modeling is critically important for estimating charge transport rates in materials and interfaces used in optoelectronic devices or when intermolecular charge transfer bands are important. We highlight the use of the semi-empirical DFTB (density functional tight binding) method to simplify such calculations.

Advanced functional materials and devices for energy conversion and storage applications

2022 ◽  
pp. 43-96
Author(s):  
Anirban Maitra ◽  
Sumanta Bera ◽  
Lopamudra Halder ◽  
Bhanu Bhusan Khatua
Keyword(s):  
Energy Conversion ◽  
Functional Materials ◽  
Energy Conversion And Storage ◽  
And Storage
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