Towards novel calcium battery electrolytes by efficient computational screening

Araujo, Rafael B.; Thangavel, Vigneshwaran; Johansson, Patrik

doi:10.1016/j.ensm.2021.04.015

Cited by 23 publications

(24 citation statements)

References 48 publications

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“…Using a combination of DFT and COSMO-RS modeling approaches, however, these properties (amongst others) were screened for Ca(BH 4 ) 2 , and three other Ca salts, for no less than 81 solvents. [32] This showed that BH 4…”

Section: Electrolytes With Borohydrides and Other Boron-containing An...mentioning

confidence: 96%

“…Alternative DFT calculations of optimized [Ca(BF 4 ) n ] 2− n structures determined CN = 3, 6, 6, and 7, respectively for n = 1, 2, 3, and 4, confirming possible mono‐, bi‐, and tridentate coordination modes for the BF 4 − anion. [ 32 ]…”

Section: Mg2+ and Ca2+ Cation Solvationmentioning

confidence: 99%

“…Using a combination of DFT and COSMO‐RS modeling approaches, however, these properties (amongst others) were screened for Ca(BH 4 ) 2 , and three other Ca salts, for no less than 81 solvents. [ 32 ] This showed that BH 4 − anions tend to bind Ca 2+ cations very strongly and that the dissociation energy of the formed ion pairs is higher than when other anions are used.…”

Section: Mg2+ and Ca2+ Cation Solvationmentioning

confidence: 99%

“…Alternative DFT calculations of optimized [Ca(BF 4 ) n ] 2−n structures determined CN = 3, 6, 6, and 7, respectively for n = 1, 2, 3, and 4, confirming possible mono-, bi-, and tridentate coordination modes for the BF 4 − anion. [32] Overall, one of the main challenges for Ca and Mg conducting electrolytes based on boron-containing anions is to achieve a significant degree of salt dissociation, to avoid the formation of CIPs and aggregates. The most promising strategies employed thus far to that end have been based on: chelating solvents, such as glymes, WCAs, such as [B(hfip) 4 ] − , and/or solvent mixtures, where each solvent can have a different impact on the energetics and kinetics of cation desolvation.…”

Section: Electrolytes With Borohydrides and Other Boron-containing An...mentioning

confidence: 99%

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Interfaces and Interphases in Ca and Mg Batteries

Forero-Saboya

Tchitchekova

Johansson

et al. 2021

Adv Materials Inter

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The development of high energy density battery technologies based on divalent metals as the negative electrode is very appealing. Ca and Mg are especially interesting choices due to their combination of low standard reduction potential and natural abundance. One particular problem stalling the technological development of these batteries is the low efficiency of plating/stripping at the negative electrode, which relates to several factors that have not yet been looked at systematically; the nature/concentration of the electrolyte, which determines the mass transport of electro‐active species (cation complexes) toward the electrode; the possible presence of passivation layers, which may hinder ionic transport and hence limit electrodeposition; and the mechanisms behind the charge transfer leading to nucleation/growth of the metal. Different electrolytes are investigated for Mg and Ca, with the presence/absence of chlorides in the formulation playing a crucial role in the cation desolvation. From a R&D point‐of‐view, proper characterization alongside modeling is crucial to understand the phenomena determining the mechanisms of the plating/stripping processes. The state‐of‐the‐art is here presented together with a short perspective on the influence of the cation solvation also on the positive electrode and finally an attempt to define guidelines for future research in the field.

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Section: Electrolytes With Borohydrides and Other Boron-containing An...mentioning

confidence: 96%

Section: Mg2+ and Ca2+ Cation Solvationmentioning

confidence: 99%

Section: Mg2+ and Ca2+ Cation Solvationmentioning

confidence: 99%

Section: Electrolytes With Borohydrides and Other Boron-containing An...mentioning

confidence: 99%

See 2 more Smart Citations

Interfaces and Interphases in Ca and Mg Batteries

Forero-Saboya

Tchitchekova

Johansson

et al. 2021

Adv Materials Inter

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“…With respect to quantum chemistry calculations being one of the first domains to be applied on NISQ devices, novel battery systems such as calcium battery electrolytes can be analyzed more accurately and efficiently. [Araujo et al, 2021] Screening for synthetic catalysts can also be achieved by applying a hybrid classical-quantum algorithm where the free energies of all species in a reaction scheme are calculated on a quantum computer. This iterative process of providing initial parameter values of the Hamiltonian to the quantum algorithm to calculate the free energies for reaction pathway analysis will allow to modify the catalyst structure in each step to identify the most thermodynamic favorable reaction route.…”

Section: Solid Materials Applicationsmentioning

confidence: 99%

Quantum Computing: Fundamentals, Trends and Perspectives for Chemical and Biochemical Engineers

Nourbakhsh¹,

Jones²,

Kristjuhan³

et al. 2022

Preprint

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We use the benefits and components of classical computers every day. However, there are many types of problems which, as they grow in size, their computational complexity grows larger than classical computers will ever be able to solve. Quantum computing (QC) is a computation model that uses quantum physical properties to solve such problems. QC is at the early stage of large-scale adoption in various industry domains to take advantage of the algorithmic speed-ups it has to offer. It can be applied in a variety of areas, such as computer science, mathematics, chemical and biochemical engineering, and the financial industry. The main goal of this paper is to give an overview to chemical and biochemical researchers and engineers who may not be familiar with quantum computation. Thus, the paper begins by explaining the fundamental concepts of QC. The second contribution this publication tries to tackle is the fact that the chemical engineering literature still lacks a comprehensive review of the recent advances of QC. Therefore, this article reviews and summarizes the state of the art to gain insight into how quantum computation can benefit and optimize chemical engineering issues.A bibliography analysis covers the comprehensive literature in QC and analyzes quantum computing research in chemical engineering on various publication topics, using Clarivate analytics covering the years 1990 to 2020. After the bibliographic analysis, relevant applications of QC in chemical and biochemical engineering are highlighted and a conclusion offers an outlook of future directions within the field.

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High‐Throughput Experimentation and Computational Freeway Lanes for Accelerated Battery Electrolyte and Interface Development Research

Benayad

Diddens

Heuer

et al. 2021

Advanced Energy Materials

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The timely arrival of novel materials plays a key role in bringing advances to society, as the pace at which major technological breakthroughs take place is usually dictated by the discovery rate at which novel materials are identified within chemical space. High‐throughput experimentation and computation strategy, now widely considered as a watershed in accelerating the discovery and optimization of novel materials in virtually every field, enables simultaneous screening, synthesis and characterization of large arrays of different material classes toward identification of the lead candidates for given system and targeted application. However, the ability to acquire data, through the continued advancement of automation platforms and workflows especially in the field of battery research and development, often outpaces the ability to optimally leverage obtained data for improved decision‐making. Closing this gap inevitably calls for adapted algorithms, development of reliable predictive models and enhanced integration with machine learning, deep learning, and artificial intelligence. This Review aims to highlight state‐of‐the‐art achievements along with an assessment of current and future challenges as well as resulting perspectives toward accelerated development of advanced battery electrolytes and their interfaces.

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Towards novel calcium battery electrolytes by efficient computational screening

Cited by 23 publications

References 48 publications

Interfaces and Interphases in Ca and Mg Batteries

Interfaces and Interphases in Ca and Mg Batteries

Quantum Computing: Fundamentals, Trends and Perspectives for Chemical and Biochemical Engineers

High‐Throughput Experimentation and Computational Freeway Lanes for Accelerated Battery Electrolyte and Interface Development Research

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