4.5 Article

Enhancing the electrochemical properties of Na2Mn2P3O9N by partial substitution at Mn site: A first-principles study

Related references

Note: Only part of the references are listed.
Article Electrochemistry

Na2Mn(CO3)2: A carbonate based prototype cathode material for Na-ion batteries with high rate capability - An ab-initio study

Vishnu Sudarsanan et al.

Summary: Considering the demand for energy storage systems and the issues with current cathode materials, we conducted studies on a carbonate-based prototype cathode material for Na-ion batteries using first-principles calculations. We predicted the existence of a carbon-containing Mn compound and its crystal structure, and found that it has a theoretical capacity of 243 mAh/g and a theoretical average voltage of 3.6 V. We modeled the desodiation process and identified the involvement of Mn, O, and C. We also analyzed the chemical bonding and estimated the diffusion barrier for Na diffusion. The results suggest that the compound has potential for high rate capability.

ELECTROCHIMICA ACTA (2023)

Review Chemistry, Multidisciplinary

Understanding the Design of Cathode Materials for Na-Ion Batteries

Priyanka Gupta et al.

Summary: This review highlights the potential of sodium-ion batteries as a pragmatic option for large energy storage grid applications, and discusses the challenges and strategies for electrode materials. The commercial feasibility of existing materials is also discussed.

ACS OMEGA (2022)

Review Chemistry, Physical

Review on Mn-based and Fe-based layered cathode materials for sodium-ion batteries

Dengmei Zhou et al.

Summary: Sodium-ion batteries are widely studied for their abundant resources, widespread distribution, and environmental friendliness. This article summarizes the research progress of NaxFeO2 and NaxMnO2 series cathode materials and discusses the issues and development directions of cathode materials for sodium-ion batteries.

IONICS (2022)

Review Chemistry, Physical

Mainstream Optimization Strategies for Cathode Materials of Sodium-Ion Batteries

Huan Xu et al.

Summary: This article provides a comprehensive review of optimization strategies for sodium-ion battery cathode materials, including element doping, surface coating, morphology and structure design. By analyzing representative studies, the fundamental principles, applicable ranges, and influences on properties of these strategies are discussed, and the current impediments and future directions in the field are presented.

SMALL STRUCTURES (2022)

Article Chemistry, Physical

An overview and prospective on Al and Al-ion battery technologies

Giuseppe Antonio Elia et al.

Summary: Aluminum batteries have high charge storage capacity and low redox potential, with a variety of electrolyte chemistry options available, classified into aqueous and non-aqueous types.

JOURNAL OF POWER SOURCES (2021)

Review Chemistry, Physical

A Perspective on the Sustainability of Cathode Materials used in Lithium-Ion Batteries

Beth E. Murdock et al.

Summary: The rise of electric vehicles has highlighted the importance of lithium-ion batteries as a vital green technology, but the large-scale mining for battery materials raises concerns regarding resource depletion and environmental, social, and governance issues. Insufficient research has been conducted on the socioenvironmental impacts of lithium-ion battery technology in the past, and the potential implications of increased nickel use in material management and development disciplines also lack attention.

ADVANCED ENERGY MATERIALS (2021)

Review Nanoscience & Nanotechnology

Fundamentals, status and promise of sodium-based batteries

Robert Usiskin et al.

Summary: Sodium batteries have made significant progress in recent years and are considered promising candidates for mitigating supply risks associated with lithium batteries. This review compares the fundamental principles and specific materials of sodium and lithium batteries, and evaluates the performance of recent prototype sodium cells.

NATURE REVIEWS MATERIALS (2021)

Review Multidisciplinary Sciences

A reflection on lithium-ion battery cathode chemistry

Arumugam Manthiram

NATURE COMMUNICATIONS (2020)

Review Chemistry, Physical

From Li-Ion Batteries toward Na-Ion Chemistries: Challenges and Opportunities

Kudakwashe Chayambuka et al.

ADVANCED ENERGY MATERIALS (2020)

Article Green & Sustainable Science & Technology

High Formability and Fast Lithium Diffusivity in Metastable Spinel Chloride for Rechargeable All-Solid-State Lithium-Ion Batteries

Naoto Tanibata et al.

ADVANCED ENERGY AND SUSTAINABILITY RESEARCH (2020)

Article Energy & Fuels

The role of renewable energy in the global energy transformation

Dolf Gielen et al.

ENERGY STRATEGY REVIEWS (2019)

Article Chemistry, Multidisciplinary

SoftBV - a software tool for screening the materials genome of inorganic fast ion conductors

Haomin Chen et al.

ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS (2019)

Article Chemistry, Physical

Li3VP3O9N as a Multielectron Redox Cathode for Li-Ion Battery

Jue Liu et al.

CHEMISTRY OF MATERIALS (2018)

Review Materials Science, Multidisciplinary

First-Principles Statistical Mechanics of Multicomponent Crystals

A. Van der Ven et al.

ANNUAL REVIEW OF MATERIALS RESEARCH, VOL 48 (2018)

Article Chemistry, Multidisciplinary

In Situ Neutron Diffraction Studies of the Ion Exchange Synthesis Mechanism of Li2Mg2P3O9N: Evidence for a Hidden Phase Transition

Jue Liu et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2017)

Article Materials Science, Multidisciplinary

Crystal and electronic structures of nitridophosphate compounds as cathode materials for Na-ion batteries

M. Debbichi et al.

PHYSICAL REVIEW B (2015)

Review Chemistry, Multidisciplinary

Crystal Chemistry and Selected Physical Properties of Inorganic Fluorides and Oxide-Fluorides

Marc Leblanc et al.

CHEMICAL REVIEWS (2015)

Article Chemistry, Physical

Divalent Iron Nitridophosphates: A New Class of Cathode Materials for Li-Ion Batteries

Jue Liu et al.

CHEMISTRY OF MATERIALS (2013)

Article Physics, Applied

Effect of oxygen vacancy on Li-ion diffusion in a V2O5 cathode: a first-principles study

W. Y. Ma et al.

JOURNAL OF PHYSICS D-APPLIED PHYSICS (2013)

Article Materials Science, Multidisciplinary

Finite-temperature properties of strongly anharmonic and mechanically unstable crystal phases from first principles

John C. Thomas et al.

PHYSICAL REVIEW B (2013)

Article Materials Science, Multidisciplinary

Thermodynamics of the Zr-O system from first-principles calculations

B. Puchala et al.

PHYSICAL REVIEW B (2013)

Article Chemistry, Physical

Density Functional Investigation on Li2MnO3

Ruijuan Xiao et al.

CHEMISTRY OF MATERIALS (2012)

Article Chemistry, Physical

A generalized solid-state nudged elastic band method

Daniel Sheppard et al.

JOURNAL OF CHEMICAL PHYSICS (2012)

Article Chemistry, Multidisciplinary

VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data

Koichi Momma et al.

JOURNAL OF APPLIED CRYSTALLOGRAPHY (2011)

Article Chemistry, Physical

Accurate and efficient algorithm for Bader charge integration

Min Yu et al.

JOURNAL OF CHEMICAL PHYSICS (2011)

Article Chemistry, Physical

Crystal Orbital Hamilton Population (COHP) Analysis As Projected from Plane-Wave Basis Sets

Volker L. Deringer et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2011)

Review Chemistry, Physical

Challenges for Rechargeable Li Batteries

John B. Goodenough et al.

CHEMISTRY OF MATERIALS (2010)

Article Chemistry, Physical

Optimization methods for finding minimum energy paths

Daniel Sheppard et al.

JOURNAL OF CHEMICAL PHYSICS (2008)

Article Chemistry, Physical

A computational investigation on fluorinated-polyanionic compounds as positive electrode for lithium batteries

M. E. Arroyo y de Dompablo et al.

JOURNAL OF POWER SOURCES (2007)

Article Chemistry, Multidisciplinary

Improved grid-based algorithm for Bader charge allocation

Edward Sanville et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2007)

Article Materials Science, Multidisciplinary

A fast and robust algorithm for Bader decomposition of charge density

Graeme Henkelman et al.

COMPUTATIONAL MATERIALS SCIENCE (2006)

Article Materials Science, Multidisciplinary

Linear response approach to the calculation of the effective interaction parameters in the LDA+U method

M Cococcioni et al.

PHYSICAL REVIEW B (2005)

Article Chemistry, Physical

A climbing image nudged elastic band method for finding saddle points and minimum energy paths

G Henkelman et al.

JOURNAL OF CHEMICAL PHYSICS (2000)