Highly efficient catalytic properties of Sc and Fe single atoms stabilized on a honeycomb borophene/Al(111) heterostructure via a dual charge transfer effect

Abstract

Theoretical design and experimental fabrication of highly efficient single-atom catalysts (SACs) containing isolated metal atoms monodispersed on appropriate substrates have surged to the forefront of heterogeneous catalysis in recent years....

Synergetic catalysis of p–d hybridized single-atom catalysts: first-principles investigations

“…Here, Cr-HHB is taken as a typical example to explore the synergetic interplay between the p-block HHB ligand and the d-block TM nodes of the TM 1 -HHB. Generally, there are three well-established possible mechanism in the CO oxidation process, namely, Langmuir–Hinshelwood (L–H), 78 where the reactants of CO and O 2 can co-adsorb on the reactive site, Eley–Rideal (E–R), 23 where one O 2 molecule is preferentially adsorbed and then an incoming CO directly attacks the activated O 2 molecule, and tri-molecular Eley–Rideal (TER) mechanisms, where an incoming O 2 molecule can readily attack the two preferentially co-adsorbed CO molecules. Considering the modest adsorption of O 2 and relatively weak adsorption of CO, i.e.…”

“…Here, Cr-HHB is taken as a typical example to explore the synergetic interplay between the p-block HHB ligand and the d-block TM nodes of the TM 1 -HHB. Generally, there are three well-established possible mechanism in the CO oxidation process, namely, Langmuir-Hinshelwood (L-H), 78 where the reactants of CO and O 2 can co-adsorb on the reactive site, Eley-Rideal (E-R), 23 of O 2 and relatively weak adsorption of CO, i.e., E ads (O 2 ) ¼ 0.58 eV and E ads (CO) ¼ 0.25 eV, respectively, see Fig. 2(b), both Eley-Rideal (E-R) and Langmuir-Hinshelwood (L-H) mechanisms are examined for CO oxidation, as shown in Fig.…”

“…Therefore, one can also deduce that the variation of the U eff around U eff ¼ 3.0 eV can only result in very minor changes in the calculated E bar , i.e., the error bar of the E bar is estimated to be around at most dozens of meV, in considering that the Hubbard U correction usually can only lead to continues changes in the energy and thus E bar . 78,79…”

Systematic Study of Effective Hydrothermal Synthesis to Fabricate Nb-Incorporated TiO2 for Oxygen Reduction Reaction

“…Materials 2022, 15, 1633 2 of 12 however, they suffer from disadvantages in terms of commercialization, such as high costs and long-term instability [11][12][13]. Therefore, alternative materials similar to Pt catalysts, including metal oxides [14,15], metal chalcogenides [16], and carbon materials [17,18], have been proposed.…”

“…The oxygen reduction reaction (ORR) is important for determining the performance of fuel cells; therefore, the use of catalysts to promote ORR is essential for realizing the practical applications of fuel cells [ 4 , 5 , 6 , 7 ]. With regard to the materials, generally, Pt-based catalysts exhibit remarkable electrocatalytic activity for the ORR [ 8 , 9 , 10 ]; however, they suffer from disadvantages in terms of commercialization, such as high costs and long-term instability [ 11 , 12 , 13 ]. Therefore, alternative materials similar to Pt catalysts, including metal oxides [ 14 , 15 ], metal chalcogenides [ 16 ], and carbon materials [ 17 , 18 ], have been proposed.…”