Utilization of structural high entropy alloy for CO oxidation to CO2

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dc.contributor.author Tiwary, Chandra Sekhar
dc.contributor.author Sharma, Anjali
dc.contributor.author Katiyar, Nirmal Kumar
dc.contributor.author Parui, Arko
dc.contributor.author Das, Rakesh
dc.contributor.author Singh, Abhishek
dc.contributor.author Sharma, Sudhanshu
dc.contributor.author Biswas, Krishanu
dc.date.accessioned 2012-10-17T09:59:20Z
dc.date.available 2012-10-17T09:59:20Z
dc.date.issued 2021-08
dc.identifier.citation Tiwary, Chandra Sekhar; Sharma, Anjali; Katiyar, Nirmal Kumar; Parui, Arko; Das, Rakesh; Singh, Abhishek; Sharma, Sudhanshu and Biswas, Krishanu, "Utilization of structural high entropy alloy for CO oxidation to CO2", ChemRxiv.org, DOI: 10.33774/chemrxiv-2021-64r19, Sep. 2021. en_US
dc.identifier.uri http://dx.doi.org/10.33774/chemrxiv-2021-64r19
dc.identifier.uri https://repository.iitgn.ac.in/handle/123456789/6916
dc.description.abstract The nanoengineered high entropy alloy (HEAs) catalysts have attracted the attention of the scientific community due to their exceptional characteristics; wide range of compositional tunability and the utilization of low-cost transition metals. During various electrochemical reactions, the oxidation of carbon-mono-oxide (CO) is an intermediate and it acts as a poison to reduce the efficiency of the reactions. A nanocrystalline HEA catalyst (CoFeNiGaZn) is prepared by easily scalable cast-cum-crush method, providing pristine catalyst surfaces. It is capable of catalyzing the CO-oxidation to CO2 with high conversion efficiency (99.8%). DFT calculations show that the high activity of the HEA can be attributed to the presence of a considerable amount of filled states of dxz and dyz orbital near the Fermi level for Ni atoms over the surface. Due to the favourable transfer of electrons from this orbital to the LUMO of reactant molecules, the endothermicity of the rate-determining step is 1.13 eV.
dc.description.statementofresponsibility by Chandra Sekhar Tiwary, Anjali Sharma, Nirmal Kumar Katiyar, Arko Parui, Rakesh Das, Abhishek Singh, Sudhanshu Sharma and Krishanu Biswas
dc.language.iso en_US en_US
dc.subject High entropy alloy en_US
dc.subject Alloy en_US
dc.subject CO oxidation en_US
dc.subject CO2 en_US
dc.subject HEA catalyst (CoFeNiGaZn) en_US
dc.title Utilization of structural high entropy alloy for CO oxidation to CO2 en_US
dc.type Pre-Print en_US

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