Mechanistic insight into the hydrogenation of CO2 to methanol in homogeneous Ru-based catalytic system
Title: Mechanistic insight into the hydrogenation of CO2 to methanol in homogeneous Ru-based catalytic system
SNIC Project: SNIC 2020/13-13
Project Type: SNIC Small Compute
Principal Investigator: Jinqin Yang <jinqin.yang@mmk.su.se>
Affiliation: Stockholms universitet
Duration: 2020-03-01 – 2020-12-01
Classification: 10403
Homepage: https://www.su.se/english/profiles/jiya0121-1.408009
Keywords:

Abstract

I am a postdoc in the department of materials and environmental chemistry, Stockholm University. During my PhD years, I used local computer Gaussian and GaussView to simulate some reaction mechanisms in simple systems. But for now, I need more computing resources to conduct current jobs, and also need your small resources to get familiar with using HPC resources and building experience. My current work focuses on the hydrogenation mechanism of CO2 into CH3OH on Ru-based catalysts. Two important tasks are to figure out the reduction reaction pathways of CO2 and study the unique roles of functional groups of Ru-based catalysts in CO2 selective reduction. DFT methods should be employed to analyze the thermodynamics of multi-step reactions and explore the theoretical Ru NMR to explain experimental observables. Hope you will consider my application.