Computational modeling to design materials and catalysts for hydrogen storage and release
EMSL Project ID
51722
Abstract
We propose to use EMSL supercomputing resources to computationally design and predict new catalysts and materials for hydrogen storage reactions. This work is part of the DOE-funded HyMARC consortium with experimental and theory efforts at PNNL. In particular, we will focus on understanding compensation between entropy and enthalpy of H2 storage in porous materials such as MOFs. This involves large scale classical and ab initio molecular dynamics simulations. We will probe mechanisms for H2 storage and release in borohydrides at the interface between liquids and solids. Finally, we will investigate the development of thermal and electrochemical methods for storing and releasing hydrogen from liquid carriers (formic acid, formate, hydroquinones, hydrocycloalkanes, alcohols and ammonia). This includes modelling the solid-liquid interface in electrochemical cells to understand the effects of local pH and ions in solution on electrocatalytic H2 storage and release reactions.
Project Details
Start Date
2020-10-12
End Date
2021-09-30
Status
Closed
Released Data Link
Team
Principal Investigator
Co-Investigator(s)