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Microscopic understanding of electrocatalytic reduction of CO2 on Pd-polyaniline composite: an ab initio study

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Abstract

The reaction mechanism for the electroreduction of CO2 on polyaniline (PANI) and its composite with a single palladium atom (Pd/PANI) has been investigated employing ab initio density functional theory. It is observed that the Pd/PANI composite can capture and activate CO2 more efficiently than those for the cases of individual systems (PANI and Pd atom). Moreover, it is found that both PANI and Pd/PANI show high selectivity for the formation of formic acid (HCOOH) over the methanol (CH3OH) production. The electroreduction of CO2 towards formic acid (HCOOH) follows two different pathways, depending on the catalyst: on PANI the formation of HCOOH occurs through the *COOH intermediate, whereas for the case of Pd/PANI, the same reaction proceeds through the formation of formate (*OCHO). While the formation of CH3OH from CO2 on PANI is not feasible, electroreduction of CO2 towards CH3OH on Pd/PANI occurs through the formation of CO.

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Acknowledgements

AS would like to acknowledge INSPIRE, India, for providing a research fellowship. KM would like to acknowledge the Department of Science and Technology, India Grant No: EMR/2016/005275 for funding. PG would like to acknowledge the Department of Science and Technology, India Grant No: EMR/2016/005275 and Department of Science and Technology-Nanomission, India Grants No: SR/NM/NS-15/2011, SR/NM/NS-1285/2014 and SR/NM/TP-13/2016 for funding.

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Authors and Affiliations

  1. Department of Chemistry, Indian Institute of Science Education and Research, Dr. Homi Bhabha Road, Pune, 411008, India

    Amit Sahu

  2. Department of Physics, Indian Institute of Science Education and Research, Dr. Homi Bhabha Road, Pune, 411008, India

    Krishnakanta Mondal

  3. Department of Physics, Centre for Energy Sciences, Indian Institute of Science Education and Research, Dr. Homi Bhabha Road, Pune, 411008, India

    Prasenjit Ghosh

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  1. Amit Sahu
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Correspondence to Prasenjit Ghosh.

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This paper is dedicated to Prof. Pratim Chattaraj, Indian Institute of Technology, Kharagpur, India on the occasion of his 60th birthday.

This paper belongs to Topical Collection International Conference on Systems and Processes in Physics, Chemistry and Biology (ICSPPCB-2018) in honor of Professor Pratim K. Chattaraj on his sixtieth birthday

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Sahu, A., Mondal, K. & Ghosh, P. Microscopic understanding of electrocatalytic reduction of CO2 on Pd-polyaniline composite: an ab initio study. J Mol Model 24, 248 (2018). https://doi.org/10.1007/s00894-018-3762-0

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