Optimum Cu nanoparticle catalysts for CO2 hydrogenation towards methanol

• DOI: 10.1016/j.nanoen.2017.11.021
• Publication Date: 2017-11-09T04:30:33Z
• Authors: Xue Zhang; Jin-Xun Liu; Bart Zijlstra; Ivo A.W. Filot; Zhiyou Zhou; Shigang Sun; Emiel J.M. Hensen
• Keywords: Reactivity; Bond-dissociation energy; Reaction rate; Elementary reaction

Understanding the mechanism of CO2 hydrogenation to methanol is important in context renewable energy storage from societal and technological point view. We use density functional theory calculations study systematically effect size Cu clusters on binding strengths reactants reaction intermediates as well activation barriers for elementary steps underlying hydrogenation. All exhibit linear scaling relationships with CO O adsorption energies. Used microkinetics simulations, we predict that medium-sized Cu19 highest activity which can be ascribed a moderate coverage low dissociation barrier. The nanoscale evident strong variation energies 55 or less atoms. reactivity larger nanoparticles predicted depend surface atoms coordination number. Optimum correlated bond strength determined by d-band center location extended surfaces. presented size-activity relations provide useful insight design better catalysts maximum mass-specific performance.