Structural Characterization of Pristine and Defective [Zr₁₂(μ₃-O)₈(μ₃-OH)₈(μ₂-OH)₆]¹⁸⁺ Double-Node Metal–Organic Framework and Predicted Applications for Single-Site Catalytic Hydrolysis of Sarin

Mohammad R. Momeni; Christopher J. Cramer

doi:10.1021/acs.chemmater.8b01913

journal article·2018-07-10

Structural Characterization of Pristine and Defective [Zr₁₂(μ₃-O)₈(μ₃-OH)₈(μ₂-OH)₆]¹⁸⁺ Double-Node Metal–Organic Framework and Predicted Applications for Single-Site Catalytic Hydrolysis of Sarin

Mohammad R. Momeni, Christopher J. Cramer

Chemistry of Materials· Volume 30· Issue 13

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Source abstract

Abstract

Periodic PBE-D3 and M06-L calculations predict the lowest-energy proton topology of a [Zr6(μ3-O)4(μ3-OH)4(μ2-OH)3]2 ZrIV–MOF (J. Am. Chem. Soc. 2017, 139, 7004–7011), which has a unique double-node structure, to be 73.4 and 64.2 kcal/mol more stable than that originally proposed. Mono- and bidefective Zr12 secondary building units derived from this topology and built by removing one and two bridging terphenyldicarboxylate linkers and saturating the remaining open ZrIV metal sites with hydroxyl and aqua groups, are predicted to exhibit higher reactivity for the hydrolysis of sarin nerve agent than other coordinatively unsaturated Zr6-based MOFs reported to date.

Source: openalex_inverted_index · Quality: baseline

Research context

Catalysis & surfaces

OpenAlex topics: Metal-Organic Frameworks: Synthesis and Applications · MXene and MAX Phase Materials · Corrosion Behavior and Inhibition

SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.

Affiliations

Department of Chemistry, Minnesota Supercomputing Institute, and Chemical Theory Center, University of Minnesota, Minneapolis, Minnesota 55455, United States

Funding

Basic Energy Sciences

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