Abstract
To effectively employ core−shell nanoparticles in catalysis and sensing necessarily requires a deep atomic-level understanding of their structural and electronic properties. Moreover, for both applications, nanoparticles are usually deposited over a support material which is known to lead to significant (and often unpredictable) changes in their properties and stability. In this work, we study a number of model Pt core−shell nanoparticles supported on single-layer molybdenum disulfide (MoS2). Our aim is to investigate the effect of the support on the properties of such nanoparticles, and we do so by means of first-principles simulations in the framework of density functional theory (DFT). Here, we show that the stability and the catalytic and/or sensing properties of the supported nanoparticles correlate with both strain and charge transfer, which are concurring and competing effects. Overall, our results suggest that core−shell Pt clusters supported on MoS2 may be successfully used in catalysis and in field-effect biosensing.