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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.
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.
7 Νοε 2024 · The Nb-doped and Re-doped channels exhibited typical p-type and n-type semiconductor transfer characteristics, with switch ratio ranging from 10 5 to 10 6 (Fig. 2d, e).
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.
3 Μαρ 2016 · Ternary compounds derived from these parent materials by doping with a transition metal will be the focus of this review. It is possible to control electronic, optical, magnetic, morphological, and tribological properties by compositional variation.
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.
8 Νοε 2017 · Successful doping of single-layer transition metal dichalcogenides (TMDs) remains a formidable barrier to their incorporation into a range of technologies. We use density functional theory to study doping of molybdenum and tungsten dichalcogenides with a large fraction of the periodic table.
