Unveiling the role of C60-supported vanadium single atoms for catalytic overall water splitting

Metal Atoms (Li, Na, and K) Tuning the Configuration of Pyrrole for the Selective Recognition of C60

“…Thus, these M-based (M = Li, Na, and K) pyrrole compounds are likely the promising hosts to recognize the fullerene C 60 guest with well-matched concave–convex geometries, ,− which is also enhanced by calculating the binding energy between isolated M and C 60 (Table S2). As shown in Figure , the metal atoms of hosts always coordinate with the pentagon (η 5 ) of C 60 with much larger electronic density, as same as the V + C 60 single-atom catalyst. , The shortest distances between the surface of C 60 and the fragments of pyrrole compounds are about 3.40 Å showing clear π characters, which is like the interlayer spacing of graphite, indicating the van der Waals’ interaction. On the other hand, the average distance (Table S1) between M and pentagon of C 60 are about 3.00 Å, possibly meaning the n –π interaction and electron transfer.…”

“…As shown in Figure 2, the metal atoms of hosts always coordinate with the pentagon (η 5 ) of C 60 with much larger electronic density, as same as the V + C 60 single-atom catalyst. 59,60 The shortest distances between the surface of C 60 and the fragments of pyrrole compounds are about 3.40 Å showing clear π characters, which is like the interlayer spacing of graphite, 61 indicating the van der Waals' interaction. On the other hand, the average distance (Table S1) between M and pentagon of C 60 are about 3.00 Å, possibly meaning the n−π interaction and electron transfer.…”

On the Catalytic Performance of (ZrO)n (n=1–4) Clusters for CO Oxidation: A DFT Study

“…In searching for a suitable support for the ZrO superatom, sp 2hybridized carbon nanomaterials attracted our great attention because they can serve as an "electron buffer" [45] or "electron sponge" [46] to both donate and accept charges in different reaction steps. [47] Hence, a commonly used model for graphene nanosheets, [48][49][50][51][52][53] coronene, was selected as a representative substrate to investigate its ability to tune the catalytic performance of a single ZrO superatom or Pd atom for CO oxidation.…”

“…However, the substrate switches to an electron acceptor to retrieve electrons (0.678 and 0.720 e in TS2 and FS2, respectively) from ZrO during the formation and release of the second CO 2 , and thus exhibits low barriers of 17.73 and 1.44 kcal/mol, respectively. Therefore, the coronene substrate acts as an "electron sponge" [46] to facilitate the catalytic process of CO oxidation, both donating and accepting charges in different steps.…”

Infrared spectra and structures of C60Rhn+ complexes

“…Fullerenemetal complexes are ideal test benches to check these characteristics in a well-controlled environment. For example, Hou et al have recently shown that a single vanadium atom supported on C 60 can efficiently catalyze the water splitting process to produce H 2 upon infrared (IR) excitation, demonstrating the importance of carbonaceous supports in single atom catalysts [26,27]. IR spectroscopy is a powerful tool to determine structural characteristics of clusters and nanoparticles.…”