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Computational discovery of metal oxides for chemical looping hydrogen production
Cell Reports Physical Science ( IF 7.9 ) Pub Date : 2021-03-16 , DOI: 10.1016/j.xcrp.2021.100362
Jimmy Rojas , Vasudev Haribal , In-Ho Jung , Arun Majumdar

Chemical looping hydrogen (CLH) production is a promising pathway that can offer both use of renewable resources and efficient CO2 capture capabilities. Here, we use the CALculation of PHase Diagrams (CALPHAD) thermodynamic database to study the water conversion capability of metal oxides (MOx) for CLH. We report the discovery of iron-based oxides with theoretical hydrogen yields up to 8 times higher than those of state-of-the-art oxides (e.g., ceria and ferrites). More specifically, Fe0.4Co0.6Ox is found to have a theoretical conversion efficiency capability > 50% at 700°C. Experimental results are presented, and a technoeconomic model quantifies the importance of MOx oxygen capacity and water conversion in this process. This reflects the potential of CLH production with a hydrogen cost of $1.25 ± $0.38/kg at a scale of 50 tons per day. This is comparable to steam methane reforming but with the added benefit of producing a stream of pure CO2.



中文翻译:

用于化学循环制氢的金属氧化物的计算发现

化学循环制氢(CLH)生产是一种有前途的途径,既可以提供可再生资源的利用,又可以提供有效的CO 2捕集能力。在这里,我们使用相图计算(CALPHAD)热力学数据库来研究金属氧化物(MO x)对CLH的水转化能力。我们报告发现理论上氢产率比最先进的氧化物(例如二氧化铈和铁氧体)高8倍的铁基氧化物的发现。更具体地,发现Fe 0.4 Co 0.6 O x在700℃下具有大于50%的理论转化效率能力。提出了实验结果,并建立了一个技术经济模型来量化MO x的重要性此过程中的氧气容量和水转化率。这反映出每天生产50吨规模的氢气成本为1.25美元±0.38美元/公斤的CLH生产潜力。这可与蒸汽甲烷重整相媲美,但具有产生纯CO 2料流的额外好处。

更新日期:2021-03-24
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