Title:	Efficient Hydrogen Generation Through Improved Catalytic Pathway Prediction on Layered Materials
DNr:	NAISS 2023/22-1051
Project Type:	NAISS Small Compute
Principal Investigator:	Wei Luo <wei.luo@physics.uu.se>
Affiliation:	Uppsala universitet
Duration:	2023-10-09 – 2024-11-01
Classification:	10304
Keywords:

Abstract

The prime goal is to systematically explore the production of the prolific energy carrier H2 in an efficient way to be at par with the industrial scale, which is still a worldwide challenge in the present energy research quest for green and sustainable environment. This can be achieved through using both the surface area of a 2D material, which is not only confined to TMDC family (as in this proposal), but beyond that as well to all possible layered materials. An appealing aspect of this proposal for the quest of interdisciplinary scientific environment, is bridging the research groups of computational materials science, materials chemistry and applied nanotechnology within and outside of Uppsala University and Sweden, via diverse systems of importance for practical applications. This is a field of tremendous contemporary interest as accuracy is not in the forefront focus of the existing transition pathway prediction techniques till date in the fundamental level, whereas not much currently known about the catalytic design principles for layered materials as compared to the conventional catalysts from the application perspective. The successful completion of the proposed research would therefore certainly shed light on these timely and relevant scientific issues with a fundamental understanding of how and why the improved H2 production using such materials is of great technological significance for the society. The specific and focused objectives of this proposal are as follows: I. To develop a flexible interface between Density Functional Theory (DFT) and Hybrid Eigenvector Following (EF) for accurately and strictly predicting unbiased Transition Pathways specifically on the considered pristine, functionalized and defective layered materials. Application of this interface will be to determine H2O, and CH4 dissociation pathways on the considered systems . This will automatically connect to predict and further tuning their dissociation rates using Discrete Path Sampling approach. II. To envisage a complete Chemisorption Map, that consists of the favorable adsorption sites for H2O and CH4 dissociations on the pristine and vacancy induced defective TMDCs and to incorporate into our rigorous Database would be the subsequent step. This will also consist of Adsorption Free Energy (∆G) based Reaction Coordinate for the two half reactions of H2O splitting: Hydrogen and Oxygen Evolution Reaction (HER and OER). III. To construct a robust and user-friendly open Database consisting the formation energies of all possible (mono-, di- and tri-) vacancy induced defective TMDCs, with the corresponding individual phonon dispersion based dynamical stability exclusively. The foreign atom functionalization and bilayer constructions of TMDCs would also be considered, while taking into account Van der Waals Dispersive forces between the layers. In a nutshell, we want to achieve a novel “unified computational design of layered catalytic-materials” through developing new techniques and codes for more accurate transition pathway prediction and a unique open database consisting of all the pristine, functionalized and vacancy induced defective TMDCs both in mono and bilayer phases, in order to contribute to the quest for enhanced clean energy generation through dissociation of H2O and CH4.