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O: Fachverband Oberflächenphysik

O 42: Metal substrates 2

O 42.4: Vortrag

Mittwoch, 7. September 2022, 11:15–11:30, S053

Computational screening of self-intercalated transition metal dichalcogenides for enhanced electrocatalytic activity — •Stefano Americo and Kristian S. Thygesen — Center for Atomic-scale Materials Design, Department of Physics, Technical University of Denmark, DK - 2800 Kongens Lyngby, Denmark

Self-intercalation of metal atoms in bilayer transition metal dichalcogenides (TMD) has been recently realized experimentally through chemical vapor deposition (CVD) and molecular beam epitaxy (MBE), giving rise to completely new phases of the materials with controlled stoichiometry. However, little is known yet about the possible applications for this novel class of compounds. In this work, we use density functional theory to evaluate the catalytic activity towards electrochemical water splitting for 22 self-intercalated TMDs, including both metallic and semiconducting ones. We assess the thermodynamic and chemical stability of the compounds at different pH values and perform a systematic study of the hydrogen and oxygen adsorption energies at 33%, 66% and 100% intercalation degrees, identifying potential anode and cathode materials. Temperature-pressure phase diagrams are also calculated in order to guide the synthesis of compounds with the desired intercalation degree through CVD.