气候变化领域集成服务门户(CCPortal): Large scale in silico screening of materials for carbon capture through chemical looping

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DOI	10.1039/c6ee02763f
	Large scale in silico screening of materials for carbon capture through chemical looping
	Lau C.Y.; Dunstan M.T.; Hu W.; Grey C.P.; Scott S.A.
发表日期	2017
ISSN	17545692
起始页码	818
结束页码	831
卷号	10 期号:3
英文摘要	Chemical looping combustion (CLC) has been proposed as an efficient carbon capture process for power generation. Oxygen stored within a solid metal oxide is used to combust the fuel, either by releasing the oxygen into the gas phase, or by direct contact with the fuel; this oxyfuel combustion produces flue gases which are not diluted by N2. These materials can also be used to perform air-separation to produce a stream of oxygen mixed with CO2, which can subsequently be used in the conventional oxyfuel combustion process to produce sequesterable CO2. The temperature and oxygen partial pressures under which various oxide materials will react in this way are controlled by their thermodynamic equilibria with respect to reduction and oxidation. While many materials have been proposed for use in chemical looping, many suffer from poor kinetics or irreversible capacity loss due to carbonation, and therefore applying large scale in silico screening methods to this process is a promising way to obtain new candidate materials. In this study we report the first such large scale screening of oxide materials for oxyfuel combustion, utilising the Materials Project database of theoretically determined structures and ground state energies. From this screening several promising candidates were selected due to their predicted thermodynamic properties and subjected to initial experimental thermodynamic testing, with SrFeO3-δ emerging as a promising material for use in CLC. SrFeO3-δ was further shown to have excellent cycling stability and resistance to carbonation over the temperatures of operation. This work further advances how in silico screening methods can be implemented as an efficient way to sample a large compositional space in order to find novel functional materials. © The Royal Society of Chemistry 2017.
英文关键词	Carbon capture; Carbon dioxide; Carbonation; Combustion; Functional materials; Ground state; Metals; Oxygen; Thermodynamics; Carbon capture process; Chemical-looping combustion; Ground-state energies; Irreversible capacity loss; Novel functional materials; Oxyfuel combustion process; Oxygen partial pressure; Thermodynamic equilibria; Screening; carbon; carbon dioxide; chemical compound; combustion; experimental study; oxidation; power generation; reaction kinetics; temperature effect; thermodynamics
语种	英语
来源期刊	Energy & Environmental Science
文献类型	期刊论文
条目标识符	http://gcip.llas.ac.cn/handle/2XKMVOVA/190506
作者单位	Department of Engineering, University of Cambridge, Trumpington Street, Cambridge, CB2 1PZ, United Kingdom; Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge, CB2 1EW, United Kingdom
推荐引用方式 GB/T 7714	Lau C.Y.,Dunstan M.T.,Hu W.,et al. Large scale in silico screening of materials for carbon capture through chemical looping[J],2017,10(3).
APA	Lau C.Y.,Dunstan M.T.,Hu W.,Grey C.P.,&Scott S.A..(2017).Large scale in silico screening of materials for carbon capture through chemical looping.Energy & Environmental Science,10(3).
MLA	Lau C.Y.,et al."Large scale in silico screening of materials for carbon capture through chemical looping".Energy & Environmental Science 10.3(2017).