(4dn) From 1-and 2-Dimensional Materials to Architectural Properties in Catalysis: Rationalizing, Predicting and Designing through First-Principles Methods

Electronic-structure methods, such as density functional theory (DFT) calculations, are powerful tools for the rationalization of reaction mechanisms and for guiding the synthesis of catalysts with tailored properties. The most part of computational investigations in the catalysis field usually deals with reaction path analysis. However, a rigorous and creative use of simulations makes possible to move away from more common reaction mechanism studies, and to focus on less treated aspects of catalysis. For example, I am interested in rationalizing the complex interplay between architectural and catalytic properties in electrocatalysis and thermal catalysis.

In my research, starting from DFT calculations, I extrapolate the principles that guide the stability and catalytic activity of materials over a wide range of size-domains. Among these:

• Supported single atom catalysts (SACs) for catalytic and electrocatalytic applications;
• Sub-nanometer metal clusters for the upgrade of biomass-derived molecules;
• Stable, free-standing 2-D Bismuthene monolayers for CO₂ electro-reduction reaction;
• Surface reconstructions and dynamics under electrocatalytic operating conditions;
• Non-conventional Moiré catalytic architectures.

Postdoctoral Project

“Computational studies of 1- and 2-D materials for catalytic and electrocatalytic applications” Under the supervision of Prof. M. Mavrikakis, University of Wisconsin-Madison (USA).

PhD dissertation

“Theoretical insights into heterogeneous metallic catalysts for biomass-based hydrogen production” Under the supervision of Prof. D. Duca, University of Palermo (Italy).

Teaching Interests

During my post-doctoral and doctoral experience, I served as mentor for young PhD, Master, and undergraduate students. I have served as Teaching Assistant and lecturer for catalysis, kinetics, and inorganic chemistry courses. My chemistry (PhD) and chemical engineering (Post-doc) background is suitable to teach courses as: i. Reaction Engineering; ii. Intro to Chemical Engineering; iii. Thermodynamics; iv. Catalysis and kinetics; v. Computational and Theoretical Chemistry; vi. Inorganic Chemistry; vii. Organic Chemistry; viii. Physical Chemistry; ix. Surface Science; x. Materials Science

Funding:

• Atomic-Scale Design of Metal and Alloy Catalysts: A Combined Theoretical and Experimental Approach (DOE-Funded project; PI: Prof. Manos Mavrikakis)
• ARO: 2021 Gordon Research Seminar (GRS) and Gordon Research Conference (GRC) on Chemical Reaction at Surfaces; Italy (PI: Prof. Manos Mavrikakis)
• NSF: 2019 Gordon Research Seminar (GRS) and Gordon Research Conference (GRC) on Chemical Reaction at Surfaces; Ventura, California (PI: Prof. Manos Mavrikakis)

Selected Publications:

• Gao Y., Yang Y., Schimmenti R., Murray E., Peng H., Wang Y., Ge C., Jiang W., Wang G., DiSalvo F., Muller D., Mavrikakis M., Xiao L., Zhuang L., A completely precious-metal-free alkaline fuel cell with enhanced performance using a carbon-coated nickel anode, submitted
• Schimmenti R., Mavrikakis M., HCOOH Decomposition on Sub-Nanometer Pd_{6 ­­­}Cluster Catalysts: The Effect of Defective Boron Nitride Supports Through First-Principles, Appl. Cat. B: Environ., 280, 119392, 2021
• Lopes P. P., Li D., Lv H., Wang C., Tripovic D., Zhu Y., Schimmenti R., Daimon H., Kang Y., Snider J., Becknell N., More K.L., Strmcnik D., Markovic N.M., Mavrikakis M., Stamenkovic V.R., Eliminating Dissolution of Pt-based Electrocatalysts at the Atomic Scale, Nat. Mater., 19, 1207, 2020;
• Yang F.^†, Elnabawy A. ^†, Schimmenti R. ^†, Yao S., Deng R., Song S., Lin Y., Xu W., Mavrikakis M., Bismuthene for Highly Efficient Carbon Dioxide Electroreduction Reaction, Nat. Commun. 11, 1088, 2020;
• Cai H.^†, Schimmenti R.^†, Nie H., Mavrikakis M., Chin Y.-H., The Mechanistic Role of Proton-Hydride Pair in Heteroarene Catalytic Hydrogenation, ACS Catal., 9, 9418, 2020;
• Schimmenti R., Cortese R., Godina L., Prestianni A., Ferrante F., Duca D., Murzin D. Yu., A Combined Theoretical and Experimental Approach for Platinum Catalyzed 1,2-Propanediol Aqueous Phase Reforming, J. Phys. Chem. C, 121, 14636, 2017;
• Schimmenti R., Cortese R., Duca D., Mavrikakis M., Boron Nitride-supported Sub-Nanometer Pd₆Clusters for Formic Acid Decomposition: A DFT Study, ChemCatChem, 9, 1610, 2017;
• Schimmenti R., Cortese R., Ferrante F., Prestianni A., Duca D., Growth of sub-nanometric palladium clusters on boron nitride nanotubes: a DFT study, Phys. Chem. Chem. Phys., 18, 1750, 2016.

^†These authors contributed equally