Work

Optimised geometrical coordinates for oxygen reduction/evolution photocatalytic reaction network over a single Co atom embedded in a graphitic carbon nitride network

Year: 2026

Type: dataset

Abstract: The dataset presents the raw computational data related to the publication Mateusz Wlazło, William A. Goddard, Silvio Osella; A practical computational protocol for photocatalytic reactions beyond ground-state approximations. Chem. Commun. 2026; 62 (16): 4828–4832. https://doi.org/10.1039/d5cc06211jIn particular, they are the full optimised geometry xyz coordinates of all the reaction intermediates studied. To allow access with any text editor, a txt format has been chosen.First-principles calculations were performed using planewave DFT implemented in VASP (the usage of the open source Quantum Espresso is also available).

Source: University of Warsaw Research Data Repository

DOI: 10.58132/2ybpld

Authors: Wlazło, Mateusz, Osella, Silvio, Goddard, William III

Institutions: University of Warsaw, California Institute of Technology

Language: English

Topic: Advanced Photocatalysis Techniques

Subfield: Renewable Energy, Sustainability and the Environment

Field: Energy

Domain: Physical Sciences

Open Access status: green

OpenAlex ID: W7202126705

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