Automatic Migration Path Exploration for Multivalent Battery Cathodes using Geometrical Descriptors

نویسندگان

چکیده

Stable and fast ionic conductors for magnesium cathode materials have the prospect of enabling high energy density batteries beyond current Lithium-ion technologies. So far, only a few candidate been identified leading to data being scarcely available community. Here, we present systematic study, in framework Density Functional Theory, including estimation diffusion barrier 16 through employing Nudged Elastic Band (NEB) calculations. By introducing path finder algorithm based on idea Voronoi tessellations, show that an estimate transition state configuration can be extracted automatically prior running NEB-calculations. Using geometrical descriptors combination with principal component analysis it is possible further sub-group paths. This approach also extends which are not part making viable more efficiently explore crystal structures distinguishable characteristics.

برای دانلود رایگان متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید

اگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید

منابع مشابه

Chapter 2 Battery Cathodes

Anode – (negative electrode) This electrode donates electrons during cell discharge. Battery A device consisting of one or many electrochemical cells connected together, in which chemical energy is converted into power. These can be further categorized as primary (non-rechargeable) or secondary (rechargeable) systems. Capacity The amount of charge that a battery contains, often expressed as mAh...

متن کامل

Spinel compounds as multivalent battery cathodes: a systematic evaluation based on ab initio calculations

Batteries that shuttle multivalent ions such as Mg and Ca ions are promising candidates for achieving higher energy density than available with current Li-ion technology. Finding electrode materials that reversibly store and release these multivalent cations is considered a major challenge for enabling such multivalent battery technology. In this paper, we use recent advances in high-throughput...

متن کامل

High Voltage Alloys for Lithium Battery Cathodes

Objective GCEP provides funding for research activities of an exploratory nature that test the feasibility and application of potential step-out ideas. These activities focus on novel approaches and innovative concepts associated with technologies that may permit reductions in greenhouse gas emissions on a global scale. While exploratory activities are limited to $100K and a one-year performanc...

متن کامل

Carbon coated hollow Na2FePO4F spheres for Na-ion battery cathodes

Carbon coated porous hollow Na2FePO4F (C/Na2FePO4F) spheres with 500 nm diameter and 80 nm wall thickness are synthesized by a one-step template-free ultrasonic spray pyrolysis process using sucrose as the carbon source. Nano-sized porous hollow C/Na2FePO4F spheres allow electrolyte to penetrate into the hollow structure, and thus the electrochemical reaction can take place on both the outside ...

متن کامل

ذخیره در منابع من


  با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید

ژورنال

عنوان ژورنال: Batteries & supercaps

سال: 2021

ISSN: ['2566-6223']

DOI: https://doi.org/10.1002/batt.202100086