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\begin{document}

\title{Multi-level screening of computation-ready, experimental metal-organic
frameworks for natural gas purification}



\author[1]{Zhi Li}%
\author[1]{Yue Zhang}%
\author[2]{Bei Liu}%
\author[2]{Guangjin Chen}%
\affil[1]{Qilu University of Technology}%
\affil[2]{China University of Petroleum Beijing}%


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  \date{May 05, 2024}


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\begin{abstract}
In this work, traditional Monte Carlo simulation and DFT-based
structural optimization methods were combined to screen
computation-ready experimental MOF database for the application of
natural gas purification. Our results show that about half of the good
performing CoRE-MOF structures displayed various degrees of deformation
(even collapse) after the structure optimization. This phenomenon
attributed to the strong attraction of unsaturated metals which attract
nearby organic components. For some materials with deformation,
unsaturated metals form new bonds with the adjacent organic linkers
creating distortions that would be unrealistic in the experimental
materials. For the remaining relatively stable materials whose
structural characteristics did not change too much, we further studied
the adsorption performance of their optimized structures. Finally, 12
good-performing MOF materials with high stability were screened out
which could greatly improve the possibility for constructing robust MOFs
that could hold open metal sites by experiments.%
\end{abstract}%



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