Impact of the strength and spatial distribution of adsorption sites on methane deliverable capacity in nanoporous materials

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• 作者：Diego A. G&oacute ; mez-Gualdr&oacute ; n^a ; Cory M. Simon^b ; William Lassman^a ; David Chen^a ; Richard L. Martin^c ; ^d ; Maciej Haranczyk^c ; Omar K. Farha^e ; ^f ; Berend Smit^b ; ^g ; Randall Q. Snurr^a ; ^{snurr@northwestern.edu}
• 关键词：Gas storage ; Molecular simulation ; Metal-organic frameworks ; Open metal sites ; Dispersion interactions
• 刊名：Chemical Engineering Science
• 出版年：2017
• 出版时间：23 February 2017
• 年：2017
• 卷：159
• 期：Complete
• 页码：18-30
• 全文大小：3738 K
• 卷排序：159

文摘

Five methane adsorption scenarios with varying degrees of realism were explored. Thermodynamic and material design limits on methane deliverable capacity (DC) were explored. Only material design limits prevent reaching 315 cc(STP)/cc ARPA-E DC target. CH4 interactions with coordinatively unsaturated metal sites (CUS) were explored. Incorporation of CUS in IRMOF-10 predicted to enable a 217 cc(STP)/cc DC.