Title:	Understanding absorption site on different catalyst face for small amide molecules
DNr:	NAISS 2025/22-1071
Project Type:	NAISS Small Compute
Principal Investigator:	Prabin Dhakal <prabind@chalmers.se>
Affiliation:	Chalmers tekniska högskola
Duration:	2025-08-13 – 2026-09-01
Classification:	10407
Keywords:

Abstract

Selective hydrogenation of amides remains a major challenge in catalysis due to the high stability of the amide bond and competing reaction pathways. N-methylacetamide (NMA) serves as a representative, well-defined model for probing the fundamental steps of amide activation. This project will provide the first systematic, facet-resolved computational study of NMA adsorption on both zirconia (ZrO2) and ruthenium (Ru) surfaces, combining periodic DFT simulations in GPAW with molecular cluster calculations in Gaussian. ZrO2 will be explored for its acid–base functionality and potential to activate the amide carbonyl, while Ru will be assessed for its hydrogenation capability. By mapping the adsorption energies and minimum-energy geometries across multiple low-index facets, we will uncover how surface structure controls the binding modes and activation potential of amides. The novelty lies in bridging oxide-metal interactions with a unified, quantum-chemical description of adsorption-directly linking surface crystallography to catalytic performance. Insights from this work will inform rational catalyst design strategies for efficient, selective amide hydrogenation. The computational capacity of Tetralith will be critical for enabling accurate, high-throughput facet modeling at this scale.