Αποτελέσματα Αναζήτησης
However, tuning MXenes towards superb hydrogen/oxygen evolution reaction (HER/OER) activity has remained elusive. Using first-principles calculations along with machine learning (ML) based descriptors, it is shown that late transition metal doping is able to significantly promote HER/OER activities.
11 Νοε 2022 · Aiming to benchmark the performance of the most commonly used functionals, Wellendorff et al. 4 have compiled experimental adsorption energies of common catalytic reactions on transition...
1 Ιαν 2023 · Herein, we studied the novel single atom catalysts (SACs) based on late first-row transition metal doped boron phosphide (B 12 P 12) nano-cages for the electrocatalysis of the oxygen evolution reaction (OER) via density functional theory (DFT) calculations.
10 Νοε 2022 · A novel computational screening study of single transition metal (TM), TM-doped, and dual TMs-doped on CdS (110) surfaces via DFT calculations is presented, focusing on their stability...
7 Νοε 2021 · Using first-principles calculations along with machine learning (ML) based descriptors, it is shown that late transition metal doping is able to significantly promote HER/OER activities.
1 Φεβ 2021 · Computational results revealed that these transition metals doped boron phosphide complexes are highly stable, and their HOMO–LUMO energy gaps are considerably reduced as compared to the pristine B 12 P 12 nanocage.
10 Μαρ 2015 · For late transition metal surfaces, the adsorption energy can be correlated with the surface projected d -band center and width, which is then correlated to the atom’s interatomic matrix element. 24 In this work, we extend these ideas to adsorption on oxide surfaces.
