Journal
MOLECULAR CATALYSIS
Volume 550, Issue -, Pages -Publisher
ELSEVIER
DOI: 10.1016/j.mcat.2023.113526
Keywords
Magnetic moment; d-band center; Bonding situation; Electronic structure; Catalytic activity
Categories
Ask authors/readers for more resources
This study compared single-atom iron-doped nitrogen-based graphene with bimetallic iron-doped nitrogen-based graphene and found that the bimetallic atoms can change the surrounding nitrogen atoms and bond length of iron. The research suggests that in catalytic activity, not only d-orbitals along the z-direction play a vital role, but also the d-band center and magnetic moment have a projecting role in boosting catalytic activity.
Numerous articles on M-N-C-based materials have been extensively studied for their catalytic activity in various reaction perspectives, such as CO oxidation, CO2 reduction, oxygen reduction, and oxygen/hydrogen evaluation. However, the understanding of the involvement of d-orbitals of transition metal atoms and the tunability of their electronic structure for different catalytic species is under observation. Herein we have suggested bimetallic iron doped nitrogen-based graphene FeN4-MN4/Gr (M= Co, Ni, Cu, Zn) and single-atom iron-doped nitrogen-based graphene for comparative study. The effect of bimetallic atoms on iron on the adjacent position was studied by Bader charge, adsorption energy for different species, and the strengthening of iron nitrogen codoped graphene Fe-N4/Gr. Moving from Co to Zn, the number of outermost electrons is increasing, creating steric hindrances effect and torsional strain, affecting Bader charge and formation energy and changing the bond length between nitrogen and iron. Similarly, steric hindrance also has a prominent effect on the d-orbital, as moving from Co to Zn, the availability of finding of d-orbital on z-direction are increasing which is confirmed by adsorption energy of different species like Co, O2, and H+ + e-. Our finding reveals that not only d-orbitals along the z-direction can play a vital role in catalytic activity, but the d-band center and magnetic moment also have a projecting role in boosting catalytic activity.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available