Computational Screening of Metal–Organic Frameworks for Ammonia Capture from H<sub>2</sub>/N<sub>2</sub>/NH<sub>3</sub> Mixtures
Zhaofan Zhu, Haiou Wang, Xiaoyu Wu, Kun Luo, Jianren Fan
Abstract
selectivity have multiple different metal nodes or other atoms except C, O, and H, such as N and P. Multiple metal nodes and nonmetallic atoms provide more functional binding sites. Finally, the adsorption behavior with various concentrations of gas mixtures was examined to verify the universality of the screening calculations, and the effect of framework flexibility on adsorption performance was explored.
Topics & Concepts
AdsorptionMetal-organic frameworkSelectivityAmmoniaChemistryMetalHydrogenInorganic chemistryPhysical chemistryOrganic chemistryCatalysisMetal-Organic Frameworks: Synthesis and ApplicationsAmmonia Synthesis and Nitrogen ReductionAdvanced Photocatalysis Techniques