Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 14, Issue 48, Pages 16552-16557Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c2cp41392b
Keywords
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Funding
- Asian Office of Aerospace Research and Development (AOARD) [FA2386-12-1-4017]
- Australian Research Council (ARC)
- Korea Institute of Science and Technology Information (KISTI) supercomputing center through the strategic support program for the supercomputing application research [KSC-2011-C2-39]
- Brain Korea 21 Project (Division of Humantronics Information Materials)
- National Research Foundation of Korea [핵06A2807] Funding Source: Korea Institute of Science & Technology Information (KISTI), National Science & Technology Information Service (NTIS)
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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.
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