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Title: Single-atoms supported (Fe, Co, Ni, Cu) on graphitic carbon nitride for CO<inf>2</inf> adsorption and hydrogenation to formic acid: First-principles insights
Authors: Kan Homlamai
Thana Maihom
Saowapak Choomwattana
Montree Sawangphruk
Jumras Limtrakul
Kasetsart University, Kamphaeng Saen Campus
Vidyasirimedhi Institute of Science and Technology
Mahidol University
Keywords: Chemistry;Materials Science;Physics and Astronomy
Issue Date: 1-Jan-2020
Citation: Applied Surface Science. Vol.499, (2020)
Abstract: © 2019 Elsevier B.V. The non-noble metal single-atom catalysts (SACs) of Fe, Co, Ni and Cu supported on graphitic carbon nitride (g-C3N4) for CO2 adsorption and hydrogenation to formic acid have been investigated with periodic density functional theory calculations. From our calculations, we found the adsorption energies of CO2 in the range of −0.16 to −0.40 eV with the highest stability over Fe-g-C3N4. The van der Waals interaction was included in the calculation due to its significant role in CO2 adsorption. The 2-step proposed reaction mechanism involves the CO2 hydrogenation to form a formate intermediate and hydrogen abstraction to formic acid as the end product. Based on the rate-determining step activation barrier, the catalytic activity order was found as Fe-g-C3N4 > Co-g-C3N4 > Cu-g-C3N4 > Ni-g-C3N4. From our findings, the better understanding of the effect of the non-noble metal coordination on CO2 adsorption and hydrogenation provides hints to the rational catalyst design.
ISSN: 01694332
Appears in Collections:Scopus 2020

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