Title:	Methanol Oxidation Reaction on Advanced Pd Based Catalysts
DNr:	SNIC 2019/7-73
Project Type:	SNIC Small Compute
Principal Investigator:	Rafael Barros Neves Araujo <rafael.araujo@angstrom.uu.se>
Affiliation:	Stockholms universitet
Duration:	2019-10-07 – 2020-11-01
Classification:	10304
Homepage:	http://xsolasgroup.fysik.su.se
Keywords:

Abstract

Abstract: The primary aim of this project is to develop computational materials design approaches to speed-up the design of catalytic electrode materials with composition and morphology that allows efficient, economical and scalable hydrogen production. Hydrogen has become specially attractive since it is expected to be a key component in a fossil free society. More specifically, this project will investigate the hydrogen production via waste carbohydrates from wood-based kraft pulp process, transforming that in an economically valuable product. The specific goals are: (i) To achieve fundamental understanding of the oxidation of methanol, ethanol and lactic acid reaction mechanisms on Pd, Pd3Ni and PdNi surface, unveiling the atomic-level properties that govern the electrochemical dynamics by selective and active procedures. (ii) To develop new advanced catalysts based on binary Pd alloys PdX (X=Co, Fe, V, and Au) and/or nanostructures compounds such as small PdNi clusters. We have initiated by investigating the oxidation of methanol (one of the by-products of the wood based Kraft pulp processes) on the Pd surfaces and had build-up the knowledge on the theoretical methodologies based on density functional theory (DFT). The project moves now to the stage of investigating the electrochemical properties of PdNi and Pd3Ni catalysts. We are seeking for the effects of adding Ni on the surface by a hypothesis that it could favor the methanol catalyst reaction by reducing the onset potential and also producing higher peak current densities [1]. Reaction thermodynamics will be modeled on the basis of the well stablished hydrogen electrode method and kinectics must be incorporated in the second stage of this project [2, 3]. The latter will computed employing the framework of the nudged elastic band method (NEB) together with strategies to account for the electrode polarization. The accumulated knowledge must further be of help to the design of efficient catalysts for hydrogen production and creating, hence, the basis for a fossil-fuel free society. Reference: B. Miao et al. J. Phys. Chem. C 2008; J.K. Nørskov et al. J. Phys. Chem. B 2004;108:17886. DOI: 10.1021/jp047349j K. Chan, J.K. Nørskov, J. Phys. Chem. Lett., 2015, 6:2663. DOI: 10.1021/acs.jpclett.5b01043