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.
1 Ιαν 2023 · In summary, we designed and investigated the stability, electronic properties, and oxygen evolution reaction (OER) activity of late-first row transition metals anchored on B 12 P 12 nanocage as single atom catalysts (SACs) via density functional theory (DFT) calculations.
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.
3 Μαρ 2016 · Research into layered transition metal dichalcogenides (TMDCs), most notably those of molybdenum and tungsten disulfides, has become extensive, involving fields as diverse as optoelectronics, spintronics, energy storage, lubrication, and catalysis.
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.
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 and...
12 Νοε 2021 · Here, the authors investigate the effect of transition metal dopants on the electrochemical, morphological, and structural properties of Ni-rich cathode active materials.
