Catalysis and electronic structure

Understanding the catalytic properties of complex materials for energy conversion

Funded by the EFRC center at Temple, part of my research focused on the design of complex inorganic materials as efficient catalysts for chemical reactions. The material focus includes two essential families of compounds: 2D materials and metal nanostructures. As a computational condensed matter group, we seek to understand the interplay between the catalytical properties of inorganic compounds and the electronic structures of host materials.

The role of antibonding electron transfer in chemical catalysis

Using hydrogen evolution reaction on monolayer transition metal dichalcogenides as a benchmark demonstration, we identified the key role of antibonding electron transfer in bonding on surfaces of solids and proposed a general theoretical framework to understand the catalytic performance of both perfect and defective material systems based on the energy distance between hydrogen antibonding states and the lowest unoccupied electronic states.

L. Yu, Q. Yan, and A. Ruzsinszky, “Key role of antibonding electron transfer in bonding on solid surfaces”, Phys. Rev. Materials 3, 092801 (2019).

L. Yu, A. Ruzsinszky, Q. Yan, “Chemisorption Can Reverse Defect–Defect Interaction on Heterogeneous Catalyst Surfaces” J. Phys. Chem. Lett. 10, 7311 (2019).

Collaborations to understand catalysis on low-dimensional systems and nanostructures

Based on this fundamental understanding, we established collaborations with experimental groups to understand the catalytic performance of realistic material systems and provided guidance for optimization, including CO2 reduction on metal nanostructures with twin boundaries, porous Ag nanostructures, 2D MXenes, and layered NiFe double hydroxides. This set of collaborative work demonstrated the key role of first-principles computations and data-driven approaches for the discovery and design of complex materials for energy conversion.

N. H. Attanayake, H. R. Banjade, A. C. Thenuwara, B. Anasori, Q. Yan, D. R. Strongin, “Electrocatalytic CO2 reduction on Earth Abundant 2D Mo2C and Ti3C2 MXenes”, Chem. Commun. 57, 1675 (2021)

Hu, S. C. Abeyweera, J. Yu, D. Zhang, Y. Wang, Q. Yan, Y. Sun, “Quantifying Electrocatalytic Reduction of CO2 on Twin Boundaries” Chem 6, 3007 (2020)

S. C. Abeyweera, J. Yu, J. P. Perdew, Q. Yan, Y. Sun, “Hierarchically 3D Porous Ag Nanostructures Derived from Silver Benzenethiolate Nanoboxes: Enabling CO2 Reduction with a Near-Unity Selectivity and Mass-Specific Current Density over 500 A/g” Nano Lett. 20, 2806 (2020)

A. C. Thenuwara, L. Dheer, N. H. Attanayake, Q. Yan, U. V. Waghmare, D. R. Strongin, “Co-Mo-P Based Electrocatalyst for Superior Reactivity in the Alkaline Hydrogen Evolution Reaction”, Chem. Cat. Chem. 10, 4832 (2018)