2996 XXXI International Mineral Processing Congress 2024 Proceedings/Washington, DC/Sep 29–Oct 3
Computed HOMO, LUMO and Egap are pre-
sented in Table 1. For the IPETC molecule, the HOMO
energy(EHOMO) is calculated at –5.69 eV, while the LUMO
energy (ELUMO) is at –0.76 eV, resulting in an energy gap
(Egap) of 4.93 eV. This significant Egap suggests that IPETC
in its neutral state possesses a relatively high degree of sta-
bility and is less prone to undergo electronic transitions.
In contrast, the deprotonated form, IPETCdp, exhibits
distinct electronic characteristics. The EHOMO is lower at
–6.65 eV, and the ELUMO is significantly downshifted to
–4.51 eV, resulting in a reduced Egap of 2.14 eV. The nar-
rower Egap in the deprotonated state implies a higher reac-
tivity and a greater likelihood of participating in electronic
transitions. These quantum chemical descriptors underscore
the impact of deprotonation on the electronic structure of
IPETC, providing crucial information for understanding
its reactivity and potential applications in various chemical
processes.
Adsorption of IPETC and Its Deprotonated Form
Adsorption of IPETC on Pristine FeS2 and FeAsS
Surface
Given that the efficacy of froth flotation is largely governed
by the collector-mineral surface chemistry, the adsorption
energies can provide critical insights into the molecular
interactions at the mineral surfaces. The adsorption behav-
ior of IPETC on mineral surfaces, specifically Py (100) and
Asp (001), was investigated through detailed DFT stud-
ies by considering various adsorption configurations. The
diversity in adsorption energies among different configura-
tions signifies the sensitivity of the adsorption process to
the spatial arrangement of surface atoms
For Py, three distinct configurations (Figure 2) of
IPETC (Conf 1, Conf 2, Conf 3) were considered, with
corresponding adsorption energies of 1.91, 0.25, and
–26.12 kcal/mol, respectively (Table 2). Notably, the varied
adsorption energies suggest a range of interactions, from
relatively weak to strongly favorable, indicating the poten-
tial influence of molecular orientation on the adsorption
mechanism.
Turning to Asp, 3 configurations (Figure 3—Conf
1 to Conf 3) were explored, yielding adsorption ener-
gies of –17.02, –16.20 and –16.86 kcal/mol, respectively
Figure 1. Optimized IPETC (upper panel) and IPETCdp (lower panel) and their HOMO and LUMO plots. Atom legend: Red,
pale yellow, black, aqua, light blue represent O, S, C, H and N, respectively
Table 1. HOMO, LUMO and Egap of neutral and
deprotonated IPETC
Mol E
HOMO (eV) E
LUMO (eV) E
gap (eV)
IPETC -5.69 -0.76 4.93
IPETCdp -6.65 -4.51 2.14
Computed HOMO, LUMO and Egap are pre-
sented in Table 1. For the IPETC molecule, the HOMO
energy(EHOMO) is calculated at –5.69 eV, while the LUMO
energy (ELUMO) is at –0.76 eV, resulting in an energy gap
(Egap) of 4.93 eV. This significant Egap suggests that IPETC
in its neutral state possesses a relatively high degree of sta-
bility and is less prone to undergo electronic transitions.
In contrast, the deprotonated form, IPETCdp, exhibits
distinct electronic characteristics. The EHOMO is lower at
–6.65 eV, and the ELUMO is significantly downshifted to
–4.51 eV, resulting in a reduced Egap of 2.14 eV. The nar-
rower Egap in the deprotonated state implies a higher reac-
tivity and a greater likelihood of participating in electronic
transitions. These quantum chemical descriptors underscore
the impact of deprotonation on the electronic structure of
IPETC, providing crucial information for understanding
its reactivity and potential applications in various chemical
processes.
Adsorption of IPETC and Its Deprotonated Form
Adsorption of IPETC on Pristine FeS2 and FeAsS
Surface
Given that the efficacy of froth flotation is largely governed
by the collector-mineral surface chemistry, the adsorption
energies can provide critical insights into the molecular
interactions at the mineral surfaces. The adsorption behav-
ior of IPETC on mineral surfaces, specifically Py (100) and
Asp (001), was investigated through detailed DFT stud-
ies by considering various adsorption configurations. The
diversity in adsorption energies among different configura-
tions signifies the sensitivity of the adsorption process to
the spatial arrangement of surface atoms
For Py, three distinct configurations (Figure 2) of
IPETC (Conf 1, Conf 2, Conf 3) were considered, with
corresponding adsorption energies of 1.91, 0.25, and
–26.12 kcal/mol, respectively (Table 2). Notably, the varied
adsorption energies suggest a range of interactions, from
relatively weak to strongly favorable, indicating the poten-
tial influence of molecular orientation on the adsorption
mechanism.
Turning to Asp, 3 configurations (Figure 3—Conf
1 to Conf 3) were explored, yielding adsorption ener-
gies of –17.02, –16.20 and –16.86 kcal/mol, respectively
Figure 1. Optimized IPETC (upper panel) and IPETCdp (lower panel) and their HOMO and LUMO plots. Atom legend: Red,
pale yellow, black, aqua, light blue represent O, S, C, H and N, respectively
Table 1. HOMO, LUMO and Egap of neutral and
deprotonated IPETC
Mol E
HOMO (eV) E
LUMO (eV) E
gap (eV)
IPETC -5.69 -0.76 4.93
IPETCdp -6.65 -4.51 2.14