Figure 1.
Initial configurations of a single hydrogen atom adsorbed on five different sites on the surface of pristine C60.
Figure 1.
Initial configurations of a single hydrogen atom adsorbed on five different sites on the surface of pristine C60.
Figure 2.
(a) Optimized structure of a single hydrogen atom adsorbed on the “C” site, (b) bond distances and (c) charge density plot showing the strong bonding nature of hydrogen with C atom on the surface.
Figure 2.
(a) Optimized structure of a single hydrogen atom adsorbed on the “C” site, (b) bond distances and (c) charge density plot showing the strong bonding nature of hydrogen with C atom on the surface.
Figure 3.
(a–c) Three different initial configurations considered for the adsorption of two hydrogen atoms, (d) relaxed structure of the most stable configuration (HH_66), (e) bond distances near the adsorbed atoms and (f) charge density plot associated with the interaction of hydrogen atoms with carbon atoms on the surface.
Figure 3.
(a–c) Three different initial configurations considered for the adsorption of two hydrogen atoms, (d) relaxed structure of the most stable configuration (HH_66), (e) bond distances near the adsorbed atoms and (f) charge density plot associated with the interaction of hydrogen atoms with carbon atoms on the surface.
Figure 4.
(a) Relaxed configuration of molecular hydrogen adsorbed on the surface of pristine C60, (b) bond distances (H–H and C–C) in the relaxed configuration and (c) charge density plot showing the non-covalent interaction. Similar figures (d–f) are shown for configuration 2.
Figure 4.
(a) Relaxed configuration of molecular hydrogen adsorbed on the surface of pristine C60, (b) bond distances (H–H and C–C) in the relaxed configuration and (c) charge density plot showing the non-covalent interaction. Similar figures (d–f) are shown for configuration 2.
Figure 5.
(a) Optimized structure of Ru@C60, (b) bond distances and (c) charge density plot of encapsulated configuration.
Figure 5.
(a) Optimized structure of Ru@C60, (b) bond distances and (c) charge density plot of encapsulated configuration.
Figure 6.
(a) Energy minimized structure of a single hydrogen atom adsorbed on the most stable site (C) of Ru@C60, (b) bond distances in the relaxed configuration and (c) charge density plot.
Figure 6.
(a) Energy minimized structure of a single hydrogen atom adsorbed on the most stable site (C) of Ru@C60, (b) bond distances in the relaxed configuration and (c) charge density plot.
Figure 7.
(a) Energy minimized structure of two hydrogen atoms adsorbed on the most stable site (66) of Ru@C60, (b) bond distances in the relaxed configuration and (c) charge density plot.
Figure 7.
(a) Energy minimized structure of two hydrogen atoms adsorbed on the most stable site (66) of Ru@C60, (b) bond distances in the relaxed configuration and (c) charge density plot.
Figure 8.
(a) Relaxed configuration (configuration 1) of molecular hydrogen adsorbed on the surface of Ru@C60, (b) bond distances (H–H and C–C) in the relaxed configuration and (c) charge density plot showing the non-covalent interaction. Similar figures (d–f) are shown for configuration 2.
Figure 8.
(a) Relaxed configuration (configuration 1) of molecular hydrogen adsorbed on the surface of Ru@C60, (b) bond distances (H–H and C–C) in the relaxed configuration and (c) charge density plot showing the non-covalent interaction. Similar figures (d–f) are shown for configuration 2.
Figure 9.
(a) Relaxed structure of Ru-doped C60, (b) bond distances and Bader charges on the Ru and its adjacent C atoms and (c) charge density plot showing the interaction of Ru with the surface.
Figure 9.
(a) Relaxed structure of Ru-doped C60, (b) bond distances and Bader charges on the Ru and its adjacent C atoms and (c) charge density plot showing the interaction of Ru with the surface.
Figure 10.
(a) Relaxed structure of a single hydrogen adsorbed on the Ru-doped C60 surface, (b) bond distances and Bader charges on the Ru and its adjacent C atoms and (c) charge density plot showing the interaction between a single hydrogen atom and Ru-doped C60 surface.
Figure 10.
(a) Relaxed structure of a single hydrogen adsorbed on the Ru-doped C60 surface, (b) bond distances and Bader charges on the Ru and its adjacent C atoms and (c) charge density plot showing the interaction between a single hydrogen atom and Ru-doped C60 surface.
Figure 11.
(a) Relaxed configuration (configuration 1) of molecular hydrogen adsorbed on the surface of Ru-doped C60, (b) bond distances (H–H and C–C) in the relaxed configuration and (c) charge density plot showing the interaction of molecular hydrogen with Ru-doped C60. Similar figures (d–f) are shown for configuration 2.
Figure 11.
(a) Relaxed configuration (configuration 1) of molecular hydrogen adsorbed on the surface of Ru-doped C60, (b) bond distances (H–H and C–C) in the relaxed configuration and (c) charge density plot showing the interaction of molecular hydrogen with Ru-doped C60. Similar figures (d–f) are shown for configuration 2.
Figure 12.
(a) Relaxed structure of Ru-supported C60, (b) bond distances and Bader charges on the Ru and its adjacent C atoms and (c) charge density plot showing the interaction of Ru with the surface.
Figure 12.
(a) Relaxed structure of Ru-supported C60, (b) bond distances and Bader charges on the Ru and its adjacent C atoms and (c) charge density plot showing the interaction of Ru with the surface.
Figure 13.
(a) Relaxed structure of a single hydrogen atom adsorbed on the Ru-supported C60 surface (b) bond distances and Bader charges on the Ru and its adjacent C atoms and (c) charge density plot showing the interaction of hydrogen atom with Ru-supportedC60 surface.
Figure 13.
(a) Relaxed structure of a single hydrogen atom adsorbed on the Ru-supported C60 surface (b) bond distances and Bader charges on the Ru and its adjacent C atoms and (c) charge density plot showing the interaction of hydrogen atom with Ru-supportedC60 surface.
Figure 14.
(a) Relaxed configuration (configuration 1) of molecular hydrogen adsorbed on the surface of Ru-doped C60, (b) bond distances (H–H and C–C) in the relaxed configuration and (c) charge density plot showing the non-covalent interaction. Similar figures (d–f) are shown for configuration 2.
Figure 14.
(a) Relaxed configuration (configuration 1) of molecular hydrogen adsorbed on the surface of Ru-doped C60, (b) bond distances (H–H and C–C) in the relaxed configuration and (c) charge density plot showing the non-covalent interaction. Similar figures (d–f) are shown for configuration 2.
Table 1.
Calculated and experimental lattice parameters of hexagonal (P63/mmc) Ru.
Table 1.
Calculated and experimental lattice parameters of hexagonal (P63/mmc) Ru.
Parameter | Calc | Expt [44] | |∆| (%) |
---|
a = b (Å) | 2.72 | 2.71 | 0.37 |
c (Å) | 4.30 | 4.28 | 0.47 |
c/a | 1.58 | 1.58 | 0.00 |
α = β (°) | 90.0 | 90.0 | 0.00 |
γ (°) | 120.0 | 120.0 | 0.00 |
Table 2.
Initial and final configurations of a single H atom adsorbed on the surface of pristine C60, adsorption energies calculated with respect to gas phase hydrogen atom and diatomic molecule as reference states, Bader charges on the H atoms and shortest C–H bond in the optimized configurations.
Table 2.
Initial and final configurations of a single H atom adsorbed on the surface of pristine C60, adsorption energies calculated with respect to gas phase hydrogen atom and diatomic molecule as reference states, Bader charges on the H atoms and shortest C–H bond in the optimized configurations.
Initial Configuration | Final Configuration | Adsorption Energy (eV) | Bader Charge on H (|e|) | C–H (Å) |
---|
Ref: H | Ref: ½ H2 |
---|
H | H | −0.26 | 2.04 | +0.01 | 3.06 |
P | P | −0.26 | 2.04 | +0.01 | 3.05 |
C | C | −2.32 | −0.02 | +0.08 | 1.11 |
66 | C | −2.32 | −0.02 | +0.03 | 1.11 |
65 | C | −2.32 | −0.02 | +0.04 | 111 |
Table 3.
Initial and final configurations of two single H atoms adsorbed on the surface of pristine C60, adsorption energies with respect to gas phase hydrogen atom and Bader charges on the H atoms.
Table 3.
Initial and final configurations of two single H atoms adsorbed on the surface of pristine C60, adsorption energies with respect to gas phase hydrogen atom and Bader charges on the H atoms.
Initial Configuration | Final Configuration | Adsorption Energy (eV)/Atom | Bader Charge on H (|e|) |
---|
Ref: H | Ref: H2 |
---|
HH_65 | HH_65 | −2.58 | −0.28 | +0.01, +0.06 |
HH_66 | HH_66 | −2.97 | −0.67 | +0.03, +0.04 |
HH_CC | HH_CC | −2.17 | +0.14 | +0.08, +0.04 |
Table 4.
Final configurations of a single H atom adsorbed on the surface of Ru-encapsulated C60, adsorption energies with respect to gas phase hydrogen atom and diatomic molecule, Bader charges on the Ru and H atoms and shortest C–H bond distances in the relaxed configurations.
Table 4.
Final configurations of a single H atom adsorbed on the surface of Ru-encapsulated C60, adsorption energies with respect to gas phase hydrogen atom and diatomic molecule, Bader charges on the Ru and H atoms and shortest C–H bond distances in the relaxed configurations.
Initial Configuration | Final Configuration | Adsorption Energy (eV) | Bader Charge (|e|) | C–H (Å) |
---|
Ref: H | Ref: ½ H2 | H | Ru |
---|
H | H | −0.68 | 1.62 | 0.00 | +0.28 | 3.05 |
P | P | −0.68 | 1.62 | +0.01 | +0.28 | 3.04 |
C | C | −2.93 | −0.62 | +0.07 | +0.51 | 1.11 |
66 | C | −2.93 | −0.62 | +0.02 | +0.52 | 1.11 |
65 | C | −2.93 | −0.62 | +0.04 | +0.52 | 1.11 |
Table 5.
Final configurations of two single H atoms adsorbed on the surface of Ru@C60, adsorption energies with respect to gas phase hydrogen atom and Bader charges on the Ru and H atoms.
Table 5.
Final configurations of two single H atoms adsorbed on the surface of Ru@C60, adsorption energies with respect to gas phase hydrogen atom and Bader charges on the Ru and H atoms.
Initial Configuration | Final Configuration | Adsorption Energy (eV)/Atom | Bader Charge (|e|) |
---|
Ref: H | Ref: H2 | H | Ru |
---|
HH_65 | HH_65 | −2.87 | −0.57 | +0.01, +0.05 | +0.45 |
HH_66 | HH_66 | −3.20 | −0.90 | +0.03, +0.04 | +0.29 |
HH_CC | HH_CC | −2.56 | −0.26 | +0.03, +0.08 | +0.49 |
Table 6.
Calculated adsorption energies with respect to gas phase molecular hydrogen, H–H bond distances and Bader charges on the Ru and H atoms.
Table 6.
Calculated adsorption energies with respect to gas phase molecular hydrogen, H–H bond distances and Bader charges on the Ru and H atoms.
Configuration | Adsorption Energy (eV) | H–H (Å) | Bader Charge (|e|) |
---|
Ref: H | Ref: H2 | H | Ru |
---|
1 | −2.60 | −0.31 | 0.749 | +0.02, −0.03 | +0.32 |
2 | −2.73 | −0.43 | 0.750 | +0.02, −0.03 | +0.28 |
Table 7.
Calculated adsorption energies with respect to gas phase molecular hydrogen, H–H bond distances and Bader charges on the Ru and H atoms.
Table 7.
Calculated adsorption energies with respect to gas phase molecular hydrogen, H–H bond distances and Bader charges on the Ru and H atoms.
Configuration | Adsorption Energy (eV)/Atom | H–H (Å) | Bader Charge (|e|) |
---|
Ref: H | Ref: H2 | H | Ru |
---|
1 | −2.69 | −0.39 | 0.807 | +0.02, −0.05 | +1.05 |
2 | −2.65 | −0.35 | 0.787 | +0.02, −0.03 | +1.04 |
Table 8.
Calculated adsorption energies with respect to gas phase molecular hydrogen, H-H bond distances and Bader charges on the Ru and H atoms.
Table 8.
Calculated adsorption energies with respect to gas phase molecular hydrogen, H-H bond distances and Bader charges on the Ru and H atoms.
Configuration | Adsorption Energy (eV)/Atom | H–H (Å) | Bader Charge (|e|) |
---|
Ref: H | Ref: H2 | H | Ru |
---|
1 | −3.20 | −0.90 | 1.889 | −0.20, −0.20 | +0.73 |
2 | −3.02 | −0.72 | 0.899 | +1.00, −1.15 | +0.61 |