Table 1 HOMO/LUMO data, chemical hardness (η), the chemical potential (μ), electronegativity (χ), electrophilicity (ω), adsorption energy (∆E), adsorption enthalpy (∆H) and adsorption Gibbs free energy (∆G) and atomic distance values. (Units of energy and distance values are kcal/mol and Å, respectively)

From: Composites of Platinum-Iridium Alloy Nanoparticles and Graphene Oxide for the Dimethyl Amine Borane (DMAB) dehydrogenation at ambient conditions: An Experimental and Density Functional Theory Study

Properties

PtIr@GO Cluster

PtIr@GO Cluster with adsorbed DMAB

α MO (Spin Up)

β MO (Spin down)

α MO (Spin Up)

β MO (Spin Down)

HOMO

−110.5

−114.5

−108.3

−111.3

LUMO

−69.4

−71.4

−62.2

−65.1

Chemical Hardness

48.2

47.2

23.1

23.1

Chemical Potential

−90.0

−92.9

−85.2

−88.2

Electronegativity

90.0

92.9

85.2

88.2

Electrophilicity

196.9

200.7

157.5

168.4

HLG

41.1

43.0

46.1

46.2

∆E

—

—

−33.4

∆H

—

—

−34.0

∆G

—

—

−21.6

d(Pt-C)

2.059, 2.805

2.077, 2.775

d(Ir-C)

2.110, 2.061

2.120, 2.089

d(Ir-B)

—

2.299

  1. HOMO/LUMO data of α electrons and HOMO/LUMO data of β electrons for determined GO composition were calculated to be 124.3, 70.2 and 124.3,87.3 kcal/mol, respectively.
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