Computational screening of MN 4 (M= Ti–Cu) based metal organic frameworks for CO 2 reduction using the d-band centre as a descriptor
Article
Article Title | Computational screening of MN 4 (M= Ti–Cu) based metal organic frameworks for CO 2 reduction using the d-band centre as a descriptor |
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ERA Journal ID | 41997 |
Article Category | Article |
Authors | Mao, Mao, Tang, Cheng, He, Tianwei, Wijethunge, Dimuthu, Yan, Cheng, Zhu, Zhonghua and Du, Aijun |
Journal Title | Nanoscale |
Journal Citation | 12 (10), pp. 6188-6194 |
Number of Pages | 7 |
Year | 2020 |
Publisher | The Royal Society of Chemistry |
Place of Publication | United Kingdom |
ISSN | 2040-3364 |
2040-3372 | |
Digital Object Identifier (DOI) | https://doi.org/10.1039/C9NR09529B |
Web Address (URL) | https://pubs.rsc.org/en/content/articlelanding/2020/nr/c9nr09529b/unauth |
Abstract | Electrocatalytic reduction is considered to be a promising way for the green and sustainable conversion of CO2 into fuels and chemicals. Transition metals, copper particularly, are the most popular catalysts for this process and a wide range of reduced carbon compounds can be obtained. In previous studies, 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 the 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 the d-band centre from the TiN4-MOF to CuN4-MOF. Among the eight catalysts examined, the FeN4-MOF turns out 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. |
Keywords | Computational screening |
Contains Sensitive Content | Does not contain sensitive content |
ANZSRC Field of Research 2020 | 401807. Nanomaterials |
Public Notes | Files associated with this item cannot be displayed due to copyright restrictions. |
Byline Affiliations | Queensland University of Technology |
School of Engineering |
https://research.usq.edu.au/item/z764x/computational-screening-of-mn-4-m-ti-cu-based-metal-organic-frameworks-for-co-2-reduction-using-the-d-band-centre-as-a-descriptor
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