scholarly journals Ab Initio Screening of Doped Mg(AlH4)2 Systems for Conversion-Type Lithium Storage

Materials ◽  
2019 ◽  
Vol 12 (16) ◽  
pp. 2599 ◽  
Author(s):  
Zhao Qian ◽  
Hongni Zhang ◽  
Guanzhong Jiang ◽  
Yanwen Bai ◽  
Yingying Ren ◽  
...  
Keyword(s):  
Volume Change ◽  
Density Functional ◽  
Electrode Materials ◽  
Specific Capacity ◽  
Theoretical Research ◽  
Li Ion Battery ◽  
Lithium Storage ◽  
Pure System ◽  
Li Ion ◽  
Conversion Electrode

In this work, we have explored the potential applications of pure and various doped Mg(AlH4)2 as Li-ion battery conversion electrode materials using density functional theory (DFT) calculations. Through the comparisons of the electrochemical specific capacity, the volume change, the average voltage, and the electronic bandgap, the Li-doped material is found to have a smaller bandgap and lower average voltage than the pure system. The theoretical specific capacity of the Li-doped material is 2547.64 mAhg−1 with a volume change of 3.76% involving the electrode conversion reaction. The underlying reason for property improvement has been analyzed by calculating the electronic structures. The strong hybridization between Lis-state with H s-state influences the performance of the doped material. This theoretical research is proposed to help the design and modification of better light-metal hydride materials for Li-ion battery conversion electrode applications.

Development of Divide‐and‐Conquer Density‐Functional Tight‐Binding Method for Theoretical Research on Li‐Ion Battery

2018 ◽  
Vol 19 (4) ◽  
pp. 746-757 ◽  
Author(s):  
Chien‐Pin Chou ◽  
Aditya Wibawa Sakti ◽  
Yoshifumi Nishimura ◽  
Hiromi Nakai
Keyword(s):  
Density Functional ◽  
Tight Binding ◽  
Divide And Conquer ◽  
Theoretical Research ◽  
Li Ion Battery ◽  
Tight Binding Method ◽  
Li Ion

scholarly journals Atomistic Modeling of Various Doped Mg2NiH4 as Conversion Electrode Materials for Lithium Storage

Crystals ◽  
2019 ◽  
Vol 9 (5) ◽  
pp. 254 ◽  
Author(s):  
Zhao Qian ◽  
Guanzhong Jiang ◽  
Yingying Ren ◽  
Xi Nie ◽  
Rajeev Ahuja
Keyword(s):  
Density Functional ◽  
Electrode Materials ◽  
Electronic Conductivity ◽  
Specific Capacity ◽  
Density Functional Theory Calculations ◽  
Lithium Storage ◽  
Pure Material ◽  
Computational Screening ◽  
Electrochemical Capacity ◽  
Ti Doping

In this work, we have compared the potential applications of nine different elements doped Mg2NiH4 as conversion-type electrode materials in Li-ion batteries by means of state-of-the-art Density functional theory calculations. The electrochemical properties, such as specific capacity, volume change and average voltage, as well as the atomic and electronic structures of different doped systems have been investigated. The Na doping can improve the electrochemical capacity of the pristine material. Si and Ti doping can reduce the band gap and benefit the electronic conductivity of electrode materials. All of the nine doping elements can help to reduce the average voltage of negative electrodes and lead to reasonable volume changes. According to the computational screening, the Na, Si and Ti doping elements are thought to be promising to enhance the comprehensive properties of pure material. This theoretical study is proposed to encourage and expedite the development of metal-hydrides based lithium-storage materials.

Considerations in Applying Neutron Depth Profiling (NDP) to Li-Ion Battery Research

2022 ◽  
Author(s):  
Daniel J. Lyons ◽  
Jamie L. Weaver ◽  
Anne C. Co
Keyword(s):  
Electrode Materials ◽  
Depth Profiling ◽  
Li Ion Battery ◽  
Neutron Depth Profiling ◽  
Battery Electrode ◽  
Li Ion

Li distribution within micron-scale battery electrode materials is quantified with neutron depth profiling (NDP). This method allows the determination of intra- and inter-electrode parameters such as lithiation efficiency, electrode morphology...

scholarly journals Application of DFT-based machine learning for developing molecular electrode materials in Li-ion batteries

RSC Advances ◽  
2018 ◽  
Vol 8 (69) ◽  
pp. 39414-39420 ◽  
Author(s):  
Omar Allam ◽  
Byung Woo Cho ◽  
Ki Chul Kim ◽  
Seung Soon Jang
Keyword(s):  
Machine Learning ◽  
Density Functional Theory ◽  
High Throughput Screening ◽  
Density Functional ◽  
Electrode Materials ◽  
Screening Method ◽  
Li Ion Batteries ◽  
Functional Theory ◽  
Learning Framework ◽  
Li Ion

In this study, we utilize a density functional theory-machine learning framework to develop a high-throughput screening method for designing new molecular electrode materials.

scholarly journals A density functional theory study of the carbon-coating effects on lithium iron borate battery electrodes

2017 ◽  
Vol 19 (3) ◽  
pp. 2087-2094 ◽  
Author(s):  
Simon Loftager ◽  
Juan María García-Lastra ◽  
Tejs Vegge
Keyword(s):  
Density Functional Theory ◽  
Cathode Material ◽  
Carbon Coating ◽  
Density Functional ◽  
Li Ion Battery ◽  
Density Functional Theory Study ◽  
Iron Borate ◽  
Functional Theory ◽  
Carbon Coatings ◽  
Li Ion

Density functional theory modelling shows that carbon coatings on a LiFeBO3 cathode material does not impede the Li transport in a Li-ion battery.

scholarly journals Current Li-Ion Battery Technologies in Electric Vehicles and Opportunities for Advancements

Energies ◽  
2019 ◽  
Vol 12 (6) ◽  
pp. 1074 ◽  
Author(s):  
Yu Miao ◽  
Patrick Hynan ◽  
Annette von Jouanne ◽  
Alexandre Yokochi
Keyword(s):  
Electric Vehicles ◽  
Electrode Materials ◽  
Negative Electrode ◽  
Lithium Ion ◽  
High Energy ◽  
High Energy Density ◽  
Li Ion Batteries ◽  
Li Ion Battery ◽  
Li Ion ◽  
On The Road

Over the past several decades, the number of electric vehicles (EVs) has continued to increase. Projections estimate that worldwide, more than 125 million EVs will be on the road by 2030. At the heart of these advanced vehicles is the lithium-ion (Li-ion) battery which provides the required energy storage. This paper presents and compares key components of Li-ion batteries and describes associated battery management systems, as well as approaches to improve the overall battery efficiency, capacity, and lifespan. Material and thermal characteristics are identified as critical to battery performance. The positive and negative electrode materials, electrolytes and the physical implementation of Li-ion batteries are discussed. In addition, current research on novel high energy density batteries is presented, as well as opportunities to repurpose and recycle the batteries.

Nickel-mediated polyol synthesis of hierarchical V2O5 hollow microspheres with enhanced lithium storage properties

2015 ◽  
Vol 3 (5) ◽  
pp. 1979-1985 ◽  
Author(s):  
Yan-Zhen Zheng ◽  
Haiyang Ding ◽  
Evan Uchaker ◽  
Xia Tao ◽  
Jian-Feng Chen ◽  
...  
Keyword(s):  
High Capacity ◽  
Hollow Microspheres ◽  
Polyol Synthesis ◽  
Li Ion Battery ◽  
Lithium Storage ◽  
Li Ion ◽  
Template Free ◽  
Superior Cycling Stability ◽  
Storage Properties ◽  
Li Storage

Hierarchical Ni–V2O5 hollow microspheres, prepared via a template-free Ni-mediated polyol process, have excellent Li storage properties as a Li-ion battery cathode (high capacity (294 mA h g−1), superior cycling stability/rate performance) due to their unique structure and low V valence state.

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