Αποτελέσματα Αναζήτησης
1 Ιαν 2023 · Herein, we employed density functional theory (DFT) calculations to investigate the feasibility of late first row transition metals (Fe–Zn) doped boron phosphide (B 12 P 12) nano-cage as SACs support for the OER.
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...
22 Μαΐ 2023 · Herein, we studied the doping of late first-row transition metals on the B 12 P 12 and Al 12 P 12 nano-cages as SACs via density functional theory (DFT) calculations. Results show that all transition metals are chemisorbed on the support, with interaction energies ranging from −0.65 to −3.85 eV.
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.
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.
5 Σεπ 2024 · In late transition (Fe-Zn) doped B 12 N 12 complexes, only Fe, Co, and Ni showed comparable values, but Cu and Zn showed a sudden decrease in the H-L gap. V@B 12 N 12 complex has the highest H-L gap (3.52 eV) among early transition complexes, whereas Ni@B 12 P 12 has the highest H-L gap (4.86 eV) among late transition doped complexes.
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.
