NP monolayer supported transition-metal single atoms for electrochemical water splitting: a theoretical study

Abstract

The development of cost-effective and highly efficient electrocatalysts for water splitting is highly desirable but remains an ongoing challenge. Numerous single-atom catalysts (SACs) achieve satisfactory performances in this area, however,...

Rational design of 2D MBene-based bifunctional OER/ORR dual-metal atom catalysts: a DFT study

“…4b, the linear relationship between Δ G OOH* and Δ G OH* can be expressed as Δ G OOH* = 0.59 × Δ G OH* + 3.23, R 2 = 0.47. In contrast to previous findings, 13,49 the linear relationship between Δ G OOH* and Δ G O* is broken, thus providing evidence for the excellent performance of OER/ORR electrocatalysts. Furthermore, the active volcanoes of − η OER and − η ORR are shown in Fig.…”

“…17,48 As depicted in Fig. 4a, a In contrast to previous findings, 13,49 the linear relationship between DG OOH* and DG O* is broken, thus providing evidence for the excellent performance of OER/ORR electrocatalysts. Furthermore, the active volcanoes of À Z OER and ÀZ ORR are shown in Fig.…”

Transition metal single-atoms supported on hexagonal ZnIn2S4 monolayers for the hydrogen evolution reaction

“…65 In this work, we defined that the SACs of TM@ZIS can be considered as preeminent HER catalysts when |Δ G H* | < 0.2 eV. 66…”

“…65 In this work, we defined that the SACs of TM@ZIS can be considered as preeminent HER catalysts when |DG H* | o 0.2 eV. 66 The configurations with a single H atom adsorbed on TM@ZIS are shown in Fig. 7a and b, and the calculated Gibbs free energies (DG H* ) for single H atom adsorption are depicted in Fig.…”

Black phosphorene/NP heterostructure as a novel anode material for Li/Na-ion batteries

“…The relaxed lattice constants are a = 4.362 Å and b = 3.319 Å for the black P monolayer, while those of the NP monolayer are a = 3.611 Å and b = 2.733 Å, which are in excellent agreement with previous computation values. 19,20,26,27 In order to reduce the lattice mismatch, we constructed black P/NP using 4 × 4 black P and 5 × 5 NP supercells, as shown in Fig. 1a and b.…”