Large scale computational screening and experimental discovery of novel materials for high temperature CO<sub>2</sub> capture

Dunstan, Matthew T.; Jain, Anubhav; Wen, Lei; Ong, Shyue Ping; Liu, Tao; Lee, Jeong-Jae; Persson, Kristin A.; Scott, Stuart A.; Dennis, John S.; Grey, Clare P.

doi:10.1039/c5ee03253a

Cited by 66 publications

(52 citation statements)

References 61 publications

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“…40 In each experiment, a sample of ∼20 mg of powder was placed in a 70 µL alumina crucible, supported on a cantilever-type balance. Gases were fed to the reaction chamber through three gas ports, viz.…”

Section: Thermogravimetrymentioning

confidence: 99%

Ion Dynamics and CO₂ Absorption Properties of Nb-, Ta-, and Y-Doped Li₂ZrO₃ Studied by Solid-State NMR, Thermogravimetry, and First-Principles Calculations

et al. 2017

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Amongst the many different processes proposed for large scale carbon capture and storage (CCS), high temperature CO 2 looping has emerged as a favourable candidate due to the low theoretical energy penalties that can be achieved. Many different materials have been proposed for use in such a process, the process requiring fast CO 2 absorption reaction kinetics, as * To whom correspondence should be addressed † Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge, CB2 1EW, United Kingdom ‡ Department of Chemistry, Lancaster University, Lancaster LA1 4YB, United Kingdom ¶ Department of Chemistry, University of Liverpool, Crown Street, Liverpool L69 7ZD, United Kingdom § Department of Engineering, University of Cambridge, Trumpington Street, Cambridge, CB2 1PZ, United Kingdom 1 well as being able to cycle the material for multiple cycles without loss of capacity. Lithium ternary oxide materials, and in particular Li 2 ZrO 3 , have displayed promising performance but further modifications are needed to improve their rate of reaction with CO 2 . Previous studies have linked rates of lithium ionic conduction with CO 2 absorption in similar materials, and in this work we present work aimed at exploring the effect of aliovalent doping on the efficacy of Li 2 ZrO 3 as a CO 2 sorbent. Using a combination of x-ray powder diffraction, theoretical calculations and solid-state nuclear magnetic resonance, we studied the impact of Nb, Ta and Y doping on the structure, Li ionic motion and CO 2 absorption properties of Li 2 ZrO 3 . These methods allowed us to characterise the theoretical and experimental doping limit into the pure material, suggesting that vacancies formed upon doping are not fully disordered, but instead are correlated to the dopant atom positions, limiting the solubility range. Characterisation of the lithium motion using variable temperature solid-state nuclear magnetic resonance confirms that interstitial doping with Y retards the movement of Li ions in the structure, whereas vacancy doping with Nb or Ta results in a similar activation as Li 2 ZrO 3 . However, a marked reduction in the CO 2 absorption of the Nb and Ta doped samples suggests that doping also leads to a change in the carbonation equilibrium of Li 2 ZrO 3 disfavouring the CO 2 absorption at the reaction temperature. This study shows that a complex mixture of structural, kinetic and dynamic factors can influence the performance of Li-based materials for CCS, and underscores the importance of balancing these different factors in order to optimise the process.

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Section: Thermogravimetrymentioning

confidence: 99%

Ion Dynamics and CO₂ Absorption Properties of Nb-, Ta-, and Y-Doped Li₂ZrO₃ Studied by Solid-State NMR, Thermogravimetry, and First-Principles Calculations

et al. 2017

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“…Taking the ease of synthesis into account in a materials screening approach enables optimization that is centred on not only how capable a potential material is but also how achievable and scalable its synthesis will be. Although collaborations may involve experimentalists who synthesize and evaluate the top candidates 196,197 , it is not uncommon that the results of virtual screening are disseminated to the community as recommendations for further experimental testing. Without strongly interrelated metrics, it is difficult to integrate experimental information on complex design criteria, such as cost and performance, within multicomponent applications across the energy materials landscape.…”

Section: Virtual Screeningmentioning

confidence: 99%

Accelerating the discovery of materials for clean energy in the era of smart automation

et al. 2018

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| The discovery and development of novel materials in the field of energy are essential to accelerate the transition to a low-carbon economy. Bringing recent technological innovations in automation, robotics and computer science together with current approaches in chemistry , materials synthesis and characterization will act as a catalyst for revolutionizing traditional research and development in both industry and academia. This Perspective provides a vision for an integrated artificial intelligence approach towards autonomous materials discovery , which, in our opinion, will emerge within the next 5 to 10 years. The approach we discuss requires the integration of the following tools, which have already seen substantial development to date: high-throughput virtual screening, automated synthesis planning, automated laboratories and machine learning algorithms. In addition to reducing the time to deployment of new materials by an order of magnitude, this integrated approach is expected to lower the cost associated with the initial discovery. Thus, the price of the final products (for example, solar panels, batteries and electric vehicles) will also decrease. This in turn will enable industries and governments to meet more ambitious targets in terms of reducing greenhouse gas emissions at a faster pace. volume 3 | mAY 2018 | 5 PERSPECTIVES

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“…Towards this goal, a previous study performed a large scale screening of the Materials Project database (www.materialsproject.org), 15 which contains the structural and theoretical ground state energies of over 67 000 solid state materials. After calculating the carbonation enthalpies of over 432 ternary oxide phases, a number of candidates with desirable predicted properties were synthesised and characterised to validate the a) these authors contributed equally b) Electronic mail: cpg27@cam.ac.uk screening method.…”

Section: Introductionmentioning

confidence: 99%

Screening and Characterization of Ternary Oxides for High-Temperature Carbon Capture

et al. 2018

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Carbon capture and storage (CCS) is increasingly being accepted as a necessary component of any effort to mitigate the impact of anthropogenic climate change, as it is both a relatively mature and easily implemented technology. High-temperature CO 2 absorption looping is a promising process that offers a much lower energy penalty than the current state of the art amine scrubbing techniques, but more effective materials are required for widespread implementation. This work describes the experimental characterisation and CO 2 absorption properties of several new ternary transition metal oxides predicted by high-throughput DFT screening. One material reported here, Li 5 SbO 5 , displays reversible CO 2 sorption, and maintains ∼72 % of its theoretical capacity out to 25 cycles. The results in this work are used to discuss major influences on CO 2 absorption capacity and rate, including the role of the crystal structure, the transition metal, the alkali or alkaline earth metal, and the competing roles of thermodynamics and kinetics. Notably, this work shows the extent and rate to which ternary metal oxides carbonate is driven primarily by the identity of the alkali or alkaline earth ion and the nature of the crystal structure, whereas the identity of the e transition ion carries little influence in the systems studied here.

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Large scale computational screening and experimental discovery of novel materials for high temperature CO₂ capture

Abstract: A combined computational and experimental methodology is developed to predict new materials that should have desirable properties for CCS looping, and then select promising candidates to experimentally validate these predictions.

Cited by 66 publications

References 61 publications

Ion Dynamics and CO₂ Absorption Properties of Nb-, Ta-, and Y-Doped Li₂ZrO₃ Studied by Solid-State NMR, Thermogravimetry, and First-Principles Calculations

Ion Dynamics and CO₂ Absorption Properties of Nb-, Ta-, and Y-Doped Li₂ZrO₃ Studied by Solid-State NMR, Thermogravimetry, and First-Principles Calculations

Accelerating the discovery of materials for clean energy in the era of smart automation

Screening and Characterization of Ternary Oxides for High-Temperature Carbon Capture

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Large scale computational screening and experimental discovery of novel materials for high temperature CO2 capture

Abstract: A combined computational and experimental methodology is developed to predict new materials that should have desirable properties for CCS looping, and then select promising candidates to experimentally validate these predictions.

Cited by 66 publications

References 61 publications

Ion Dynamics and CO2 Absorption Properties of Nb-, Ta-, and Y-Doped Li2ZrO3 Studied by Solid-State NMR, Thermogravimetry, and First-Principles Calculations

Ion Dynamics and CO2 Absorption Properties of Nb-, Ta-, and Y-Doped Li2ZrO3 Studied by Solid-State NMR, Thermogravimetry, and First-Principles Calculations

Accelerating the discovery of materials for clean energy in the era of smart automation

Screening and Characterization of Ternary Oxides for High-Temperature Carbon Capture

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Large scale computational screening and experimental discovery of novel materials for high temperature CO₂ capture

Ion Dynamics and CO₂ Absorption Properties of Nb-, Ta-, and Y-Doped Li₂ZrO₃ Studied by Solid-State NMR, Thermogravimetry, and First-Principles Calculations

Ion Dynamics and CO₂ Absorption Properties of Nb-, Ta-, and Y-Doped Li₂ZrO₃ Studied by Solid-State NMR, Thermogravimetry, and First-Principles Calculations