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Title: Understanding bonding of N-heterocyclic carbenes on Pd/Cu(111) single atom alloys via non-local density functional theory to store hydrogen via the molecular corking effect
N-heterocyclic carbenes(NHCs) have garnered the attention of material scientists and chemists for their tunable electronic properties. NHCs anchored to surfaces have attractive features and may provide new applications that traditional self-assembled monolayers (SAMs) have yet to be employed. In-fact, NHCs have been utilized to functionalize surfaces to tune reactivity and/or selectivity. However, the underlying mechanisms to control the surface-adsorbate interaction is still in its infancy, especially for SAAs. Herein we utilize periodic non-local density functional theory (DFT) calculations to better understand how changing the NHC backbone influences the bonding between the surface and the adsorbate with the end goal to utilize a relatively new mechanism to store hydrogen.  more » « less
Award ID(s):
2142874
NSF-PAR ID:
10497198
Author(s) / Creator(s):
Publisher / Repository:
sciMeetings
Date Published:
Journal Name:
ACS Spring 2024
Format(s):
Medium: X
Location:
New Orleans
Sponsoring Org:
National Science Foundation
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