The role of titanium nitride supports for single-atom platinum-based catalysts in fuel cell technology

Ren Qin Zhang, Tae Hun Lee, Byung Deok Yu, Catherine Stampfl, Aloysius Soon

Research output: Contribution to journalArticle

50 Citations (Scopus)

Abstract

As a first step towards a microscopic understanding of single-Pt atom-dispersed catalysts on non-conventional TiN supports, we present density-functional theory (DFT) calculations to investigate the adsorption properties of Pt atoms on the pristine TiN(100) surface, as well as the dominant influence of surface defects on the thermodynamic stability of platinized TiN. Optimized atomic geometries, energetics, and analysis of the electronic structure of the Pt/TiN system are reported for various surface coverages of Pt. We find that atomic Pt does not bind preferably to the clean TiN surface, but under typical PEM fuel cell operating conditions, i.e. strongly oxidizing conditions, TiN surface vacancies play a crucial role in anchoring the Pt atom for its catalytic function. Whilst considering the energetic stability of the Pt/TiN structures under varying N conditions, embedding Pt at the surface N-vacancy site is found to be the most favorable under N-lean conditions. Thus, the system of embedding Pt at the surface N-vacancy sites on TiN(100) surfaces could be promising catalysts for PEM fuel cells.

Original languageEnglish
Pages (from-to)16552-16557
Number of pages6
JournalPhysical Chemistry Chemical Physics
Volume14
Issue number48
DOIs
Publication statusPublished - 2012 Dec 28

Fingerprint

titanium nitrides
Platinum
Catalyst supports
fuel cells
Fuel cells
platinum
catalysts
Atoms
Catalysts
atoms
Vacancies
embedding
Surface defects
surface defects
titanium nitride
Electronic structure
Density functional theory
Thermodynamic stability
density functional theory
electronic structure

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

Zhang, Ren Qin ; Lee, Tae Hun ; Yu, Byung Deok ; Stampfl, Catherine ; Soon, Aloysius. / The role of titanium nitride supports for single-atom platinum-based catalysts in fuel cell technology. In: Physical Chemistry Chemical Physics. 2012 ; Vol. 14, No. 48. pp. 16552-16557.
@article{0b11b224cb184dba8d9613cab9dea6f4,
title = "The role of titanium nitride supports for single-atom platinum-based catalysts in fuel cell technology",
abstract = "As a first step towards a microscopic understanding of single-Pt atom-dispersed catalysts on non-conventional TiN supports, we present density-functional theory (DFT) calculations to investigate the adsorption properties of Pt atoms on the pristine TiN(100) surface, as well as the dominant influence of surface defects on the thermodynamic stability of platinized TiN. Optimized atomic geometries, energetics, and analysis of the electronic structure of the Pt/TiN system are reported for various surface coverages of Pt. We find that atomic Pt does not bind preferably to the clean TiN surface, but under typical PEM fuel cell operating conditions, i.e. strongly oxidizing conditions, TiN surface vacancies play a crucial role in anchoring the Pt atom for its catalytic function. Whilst considering the energetic stability of the Pt/TiN structures under varying N conditions, embedding Pt at the surface N-vacancy site is found to be the most favorable under N-lean conditions. Thus, the system of embedding Pt at the surface N-vacancy sites on TiN(100) surfaces could be promising catalysts for PEM fuel cells.",
author = "Zhang, {Ren Qin} and Lee, {Tae Hun} and Yu, {Byung Deok} and Catherine Stampfl and Aloysius Soon",
year = "2012",
month = "12",
day = "28",
doi = "10.1039/c2cp41392b",
language = "English",
volume = "14",
pages = "16552--16557",
journal = "Physical Chemistry Chemical Physics",
issn = "1463-9076",
publisher = "Royal Society of Chemistry",
number = "48",

}

The role of titanium nitride supports for single-atom platinum-based catalysts in fuel cell technology. / Zhang, Ren Qin; Lee, Tae Hun; Yu, Byung Deok; Stampfl, Catherine; Soon, Aloysius.

In: Physical Chemistry Chemical Physics, Vol. 14, No. 48, 28.12.2012, p. 16552-16557.

Research output: Contribution to journalArticle

TY - JOUR

T1 - The role of titanium nitride supports for single-atom platinum-based catalysts in fuel cell technology

AU - Zhang, Ren Qin

AU - Lee, Tae Hun

AU - Yu, Byung Deok

AU - Stampfl, Catherine

AU - Soon, Aloysius

PY - 2012/12/28

Y1 - 2012/12/28

N2 - As a first step towards a microscopic understanding of single-Pt atom-dispersed catalysts on non-conventional TiN supports, we present density-functional theory (DFT) calculations to investigate the adsorption properties of Pt atoms on the pristine TiN(100) surface, as well as the dominant influence of surface defects on the thermodynamic stability of platinized TiN. Optimized atomic geometries, energetics, and analysis of the electronic structure of the Pt/TiN system are reported for various surface coverages of Pt. We find that atomic Pt does not bind preferably to the clean TiN surface, but under typical PEM fuel cell operating conditions, i.e. strongly oxidizing conditions, TiN surface vacancies play a crucial role in anchoring the Pt atom for its catalytic function. Whilst considering the energetic stability of the Pt/TiN structures under varying N conditions, embedding Pt at the surface N-vacancy site is found to be the most favorable under N-lean conditions. Thus, the system of embedding Pt at the surface N-vacancy sites on TiN(100) surfaces could be promising catalysts for PEM fuel cells.

AB - As a first step towards a microscopic understanding of single-Pt atom-dispersed catalysts on non-conventional TiN supports, we present density-functional theory (DFT) calculations to investigate the adsorption properties of Pt atoms on the pristine TiN(100) surface, as well as the dominant influence of surface defects on the thermodynamic stability of platinized TiN. Optimized atomic geometries, energetics, and analysis of the electronic structure of the Pt/TiN system are reported for various surface coverages of Pt. We find that atomic Pt does not bind preferably to the clean TiN surface, but under typical PEM fuel cell operating conditions, i.e. strongly oxidizing conditions, TiN surface vacancies play a crucial role in anchoring the Pt atom for its catalytic function. Whilst considering the energetic stability of the Pt/TiN structures under varying N conditions, embedding Pt at the surface N-vacancy site is found to be the most favorable under N-lean conditions. Thus, the system of embedding Pt at the surface N-vacancy sites on TiN(100) surfaces could be promising catalysts for PEM fuel cells.

UR - http://www.scopus.com/inward/record.url?scp=84870159825&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84870159825&partnerID=8YFLogxK

U2 - 10.1039/c2cp41392b

DO - 10.1039/c2cp41392b

M3 - Article

C2 - 22772941

AN - SCOPUS:84870159825

VL - 14

SP - 16552

EP - 16557

JO - Physical Chemistry Chemical Physics

JF - Physical Chemistry Chemical Physics

SN - 1463-9076

IS - 48

ER -