Understanding Structure, Metal Distribution, and Water Adsorption in Mixed-Metal MOF-74

被引：59

作者：

Howe, Joshua D. ^{[1
]}

Morelock, Cody R. ^{[1
]}

Jiao, Yang ^{[1
]}

Chapman, Karena W. ^{[2
]}

Walton, Krista S. ^{[1
]}

Sholl, David S. ^{[1
]}

机构：

[1] Georgia Inst Technol, Sch Chem & Biomol Engn, Atlanta, GA 30332 USA

[2] Argonne Natl Lab, Adv Photon Source, Xray Sci Div, Argonne, IL 60439 USA

来源：

JOURNAL OF PHYSICAL CHEMISTRY C | 2017年 / 121卷 / 01期

基金：

美国能源部;

关键词：

ZEOLITIC IMIDAZOLATE FRAMEWORKS; IRON(II) COORDINATION SITES; AUGMENTED-WAVE METHOD; ORGANIC FRAMEWORKS; CARBON-DIOXIDE; HYDROGEN ADSORPTION; CO2; CAPTURE; STABILITY; NICKEL; N-2;

D O I：

10.1021/acs.jpcc.6b11719

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We present a joint computational and experimental study of Mg-Ni-MOF-74 and Mg-Cd-MOF-74 to gain insight into the mixing of metals and understand how metal mixing affects the structure of the undercoordinated open-metal sites. Our calculations predict that metal mixing is energetically preferred in these materials. Recent experimental work has demonstrated that Mg-Ni-MOF-74 shows a much greater surface area retention in the presence of water than Mg-MOF-74. To probe this effect, we study H2O adsorption in MgNi-MOF-74, finding that the adsorption energetics and electronic structure do not change significantly at the metal sites when compared to Mg-MOF-74 and Ni-MOF-74, respectively. We conclude that the increased stability of MgNi-MOF-74 is a result of a M-O bond length distortion in mixed-metal MOF-74, consistent with recent work on the stability of MOF-74 under water exposure.

引用

页码：627 / 635

页数：9

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