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Computational Screening of MN4 (M = Ti - Cu) based Metal Organic Frameworks for CO2 Reduction Using d-band Centre as Descriptor

Abstract

The electrocatalytic reduction is considered to be a promising way for green and sustainable conversion of CO2 into fuels and chemicals. Transition metals, and copper particularly, are the most popular catalysts for this process and a wide range of reduced carbon compounds can be obtained. In previous works, the binding energies of *CO and *OH were adopted as descriptors to screen out the best catalyst. However, this approach is not effective for those catalysts that have a weak interaction with CO molecules. Herein, we present a theoretical work by using d-band centre as a descriptor to predict the best catalyst for CO2 reduction to CH4 based on newly synthesized metal organic frameworks, namely porous M3 (HITP)2 (HITP, 2,3,6,7,10,11-hexaiminotriphenylene) two-dimensional metal organic frameworks (MN4-MOFs). The limiting potentials of MN4-MOFs (M = Ti to Cu) for CO2 reduction, determined by the formation energy of *OCHOH and *OCH2OH species, are closely correlated with d-band centre from TiN4-MOF to CuN4-MOF. Among the eight catalysts examined, FeN4-MOFs turns to be the most active one for the selective conversion of CO2 to CH4 with an ultralow limiting potential of only -0.41 V, which is comparable or even lower than that of other reported CO2 reduction catalysts.

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Supplementary files

Article information


Submitted
08 Nov 2019
Accepted
12 Feb 2020
First published
13 Feb 2020

Nanoscale, 2020, Accepted Manuscript
Article type
Paper

Computational Screening of MN4 (M = Ti - Cu) based Metal Organic Frameworks for CO2 Reduction Using d-band Centre as Descriptor

X. Mao, C. Tang, T. He, D. Wijethunge, C. Yan, Z. Zhu and A. Du, Nanoscale, 2020, Accepted Manuscript , DOI: 10.1039/C9NR09529B

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