First-principles understanding of durable titanium nitride (TiN) electrocatalyst supports

Title
First-principles understanding of durable titanium nitride (TiN) electrocatalyst supports
Authors
김진영권정안김민수신동윤임동희
Keywords
Titanium nitride (TiN); Density functional theory (DFT); Charge density difference; Bader charge; Projected density of states (PDOS)
Issue Date
2017-05
Publisher
Journal of industrial and engineering chemistry
Citation
VOL 49-75
Abstract
Transition metal nitrides possessing superior electrical conductivity and outstanding oxidation and corrosion resistance have been described as good substitutes for carbon support materials which are vulnerable during proton exchange membrane fuel cell (PEMFC) operation due to corrosion and poor life cycles. A closer theoretical inspection of the stability and electronic properties of titanium nitride supported Pt in comparison with carbon-supported Pt (using graphite and graphene) has been conducted using density functional theory calculations. A single Pt atom adsorbed more strongly to the TiN surface than to both graphite and graphene, causing a larger degree of charge transfer between Pt and TiN.
URI
http://pubs.kist.re.kr/handle/201004/66379
ISSN
1226-086X
Appears in Collections:
KIST Publication > Article
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