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Article

Theoretical Investigation of O2 and CO2 Adsorption on Small PdNi Clusters Supported on N-Doped Graphene Quantum Dots

by
Brenda García-Hilerio
1,
Lidia Santiago-Silva
1,
Pastor T. Matadamas-Ortiz
2,
Alejandro Gomez-Sanchez
1,*,
Víctor A. Franco-Luján
1 and
Heriberto Cruz-Martínez
1,*
1
Tecnológico Nacional de México/IT del Valle de Etla, Abasolo S/N, Barrio del Agua Buena, Santiago Suchilquitongo, Oaxaca 68230, Mexico
2
Centro Interdisciplinario de Investigación para el Desarrollo Integral Regional Unidad Oaxaca, Instituto Politécnico Nacional (CIIDIR Unidad Oaxaca, IPN), Calle Hornos 1003, Santa Cruz Xoxocotlán, Oaxaca 71230, Mexico
*
Authors to whom correspondence should be addressed.
C 2025, 11(3), 43; https://doi.org/10.3390/c11030043 (registering DOI)
Submission received: 15 April 2025 / Revised: 10 June 2025 / Accepted: 23 June 2025 / Published: 27 June 2025
(This article belongs to the Section Carbon Materials and Carbon Allotropes)
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Versions Notes

Abstract

A density functional theory (DFT) investigation was conducted to study the O2 and CO2 adsorption on very small Pd3−nNin (n = 0–2) clusters supported on N-doped graphene quantum dots (N-GQDs). The study was carried out in two stages. First, the interaction between Pd3−nNin (n = 0–2) clusters and N-GQDs was analyzed. Subsequently, the adsorption behavior of O2 and CO2 molecules on the supported clusters was examined. The calculated interaction energies (Eint) of Pd3−nNin (n = 0–2) clusters on N-GQDs were found to be higher than those on pristine graphene, indicating enhanced cluster stability on N-GQDs. Furthermore, the adsorption energies (Eads) of the O2 molecule on the Pd3 and Pd2Ni clusters deposited on N-GQDs were similar. Meanwhile, the PdNi2 cluster deposited on N-GQDs exhibited the highest Eads (−1.740). The Eads of CO2 on Pd3−nNin (n = 0–2) clusters embedded in N-GQDs were observed to be close to or exceed 1 eV. Upon adsorption of O2 and CO2 on the Pd3−nNin (n = 0–2) clusters supported on N-GQDs, an elongation of the O–O and C–O bond lengths was observed, respectively. This structural change may facilitate the dissociation of these molecules on the supported clusters.

Graphical Abstract

1. Introduction

Energy demand is mainly obtained from fossil fuels, which are non-renewable resources [1,2]. Also, they are associated with several environmental problems, such as global warming, due to the high concentration of greenhouse gases such as CO2 [1,2]. In this direction, proton-exchange membrane fuel cells have gained significant importance since they allow the efficient and environmentally friendly conversion of the chemical energy contained in H2 into electrical energy [3,4,5]. However, the oxygen reduction reaction (ORR) kinetics is very slow, limiting the overall performance of this technology [6,7,8]. On the other hand, several strategies have been established to reduce the CO2 concentration in the atmosphere, highlighting the electrochemical conversion of CO2 to value-added chemicals [9,10]. However, the CO2 reduction reaction (CO2RR) is affected because CO2 is very stable [11,12].
Numerous catalysts have been proposed to reduce the overpotential generated in the ORR [13,14] and CO2RR [15,16]. However, the investigated catalysts present some cost, activity, stability, selectivity, or poisoning drawbacks. Therefore, new trends are focused on the design of novel, economical, efficient, and stable catalysts for these reactions. Recently, catalysts with a few metal atoms deposited on 2D structures have been shown to be good alternatives for ORR [17,18,19] and CO2RR [20,21]. The metal atoms act as active centers in these catalysts to carry out the reactions. To date, mainly single- (SACs) and double-atom catalysts (DACs) have been explored for these reactions [17,18,19,20,21]. In contrast, studies on triple-atom catalysts (TACs) for ORR and CO2RR are still scarce at the theoretical and experimental levels. In these TACs, very small clusters formed by three metal atoms are deposited on a 2D structure, where metal atoms function as active sites [22].
Interestingly, there are some theoretical studies about TACs for the ORR and CO2RR at a theoretical level [23,24,25,26,27,28]. For instance, triple atoms (Cu3, Fe3, and Co3) deposited on graphyne were evaluated as TACs for CO2RR by employing density functional theory (DFT) [23]. Triple Cu3 atoms deposited on graphyne exhibit the best C1 product selectivity toward CH4, whereas CH3OH is the most competitive C1 product on Fe3 and Co3 clusters deposited on graphyne. In another study, various triple atoms (Ag3, Pd3, Pt3, Ag2Au, Au2Pd, Au2Pt, Au2Rh, Au2Ru, Pd2Ag, Pd2Au, Pd2Pt, Pt2Ag, Pt2Au, Pt2Pd, AgAuPd, AgAuPt, AgAuRh, AgIrPt, AgPdPt, AuIrPd, AuPtRh, AuPdRh, AuPdPt, AuOsPt, AuOsPd, and AuIrPt) deposited on graphdiyne were studied as TACs for ORR using DFT calculations [24], where several of the studied materials showed promising performance for ORR. Also, three FeCo atoms deposited on N-doped graphene were studied as TACs for ORR using DFT [25]. It was calculated that the TACs exhibit higher kinetic behavior than the SACs. Recently, triple atoms deposited on graphdiyne (TM1TM2TM3@GY, TM = Mn, Fe, Co, Ni, Cu, and Mo) were studied for CO2RR employing DFT computations [26]. The study revealed that MnMoCu@GY exhibited superior catalytic performance for CO2RR to CO. In another DFT study, trimer atoms deposited on graphitic carbon nitride (M3@g-C3N4, M=Cr, Mn, Fe, Co, Ni, Cu, and Ru) were investigated for CO2RR toward C1 and C2 products [27]. It was found that Cu3@g-C3N4 is a promising electrocatalyst for CH4 production, whereas Cr3@g-C3N4, Fe3@g-C3N4, and Co3@g-C3N4 produce a low limiting potential for C2H4 production. Also, an Fe3 cluster embedded on biphenylene was studied for CO2RR, showing promising results [28]. These studies provide good evidence of the potential of three metal atoms deposited on 2D structures as suitable catalysts for ORR and CO2RR. Nonetheless, theoretical studies focused on triple atoms deposited on doped graphene as catalysts for these reactions are very scarce [25]. Consequently, a DFT study on the O2 and CO2 adsorption on Pd3−nNin (n = 0–2) clusters deposited on N-doped graphene quantum dots (N-GQDs) was carried out. The O2 and CO2 adsorption was studied, as it is well known that this represents the initial stage of the ORR and CO2RR, respectively. The study was focused on Pd3−nNin (n = 0–2) clusters deposited on N-doped graphene since PdNi systems have shown good catalytic performance at nanometric size [5]. First, the stabilities of Pd3−nNin (n = 0–2) clusters deposited on N-GQDs were studied. After, the O2 and CO2 adsorption on Pd3−nNin (n = 0–2) clusters deposited on N-GQDs was computed.

2. Computational Details

All electronic structure calculations were carried out using the auxiliary DFT (ADFT) method within the deMon2k software package version 4.3.8 [29]. The exchange and correlation contributions were handled using the rev-PBE functional [30]. The Coulomb energy was determined through the variational fitting method [31]. For the Pd atoms, the 18-electron QECP|SD basis set was applied [32], while the other atoms were treated using the DZVP-GGA basis set [33]. All calculations employed the GEN-A2* auxiliary function set [33]. To prevent spin contamination in open-shell systems, restricted open-shell Kohn–Sham calculations were performed [34]. Structural optimizations were performed using the quasi-Newton approach in the delocalized internal coordinate framework [35].
First, the ground-state structures for the Pd3−nNin (n = 0–2) clusters were investigated. It was observed that the most stable structure was tetrahedral, which is consistent with the literature for Pd3 [36,37,38], Pd2Ni [36,38], and PdNi2 [38] clusters.
To investigate the stability properties of Pd3−nNin (n = 0–2) clusters supported on N-GQDs, the N-GQD structure employed in this investigation is illustrated in Figure 1. This structure has been widely employed as a graphene model [39,40,41]. To verify the reliability of this structure as a graphene model, we investigated the Pd3 interaction on a larger graphene model (see Supplementary Materials). The binding energy of Pd3 on the larger N-GQDs (−2.69 eV) was only −0.02 eV less than that calculated for small N-GQDs (−2.71 eV). These results confirm that the smaller N-GQDs used in this study are a reliable representation of graphene. Different initial interaction configurations were explored to determine the most stable configuration between the Pd3−nNin (n = 0–2) clusters and the N-GQDs (see Supplementary Materials). The interaction energies (EInt) between the Pd3−nNin (n = 0–2) clusters and N-GQDs were calculated considering an equation documented in the literature [42]. Also, Bader charge transfer analyses were performed for the Pd3−nNin (n = 0–2) clusters supported on N-GQDs. Finally, frontier molecular orbitals were computed to study the investigated composite reactivities.
To obtain the most stable O2 and CO2 adsorption on Pd3−nNin (n = 0–2) clusters supported on N-GQDs, around 10 initial structures (top, bridge, and hollow mode) were proposed for each system. The O2 and CO2 adsorption energies (Eads) on the Pd3−nNin (n = 0–2) clusters embedded in N-GQDs were computed employing the following equation:
Eads = Emolecule/cluster/N-GQDs − (Emolecule + Ecluster/N-GQDs)
where Emolecule/cluster/N-GQDs is the energy of the O2 and CO2 molecules adsorbed on Pd3−nNin (n = 0–2) clusters supported on N-GQDs, and Emolecule and Ecluster/N-GQDs correspond to the calculated energies of the molecules and the Pd3−nNin (n = 0–2) clusters supported on N-GQDs, respectively.

3. Results and Discussion

3.1. Properties of Pd3−nNin (n = 0–2) Clusters Deposited on N-GQDs

Figure 2 shows the most stable interactions between Pd3−nNin (n = 0–2) clusters and N-GQDs. For the Pd3 structure embedded in N-GQDs, the interaction occurs via a Pd atom occupying the N-GQD vacancy, consistent with the interaction type reported in the literature [43,44,45]. For the Pd2Ni structure embedded in N-GQDs, the interaction occurs via the Ni atom in the N-GQD vacancy. Meanwhile, for the PdNi2 structure embedded in N-GQDs, the interaction involves two Ni atoms, one in the N-GQD vacancy and the other linked to two C atoms of the N-GQDs, which is consistent with previously reported results, where it has been documented that in mixed PdNi clusters, Ni atoms prefer to be located in the N-GQD vacancy [46,47]. To demonstrate that the investigated most stable structures for the Pd3−nNin (n = 0–2) clusters deposited in N-GQDs are minima structures, frequencies were calculated for a representative system (PdNi2 cluster embedded in N-GQDs). All frequencies are real, assuring the minimum nature of this system.
To gain a deeper understanding of the interaction between Pd3−nNin (n = 0–2) clusters and N-GQDs, the Eint and Bader charge transfer were calculated (Table 1). The computed Eint is higher than the values previously reported for Pd-based clusters deposited on pristine graphene [48,49], suggesting that N-GQDs may serve as a more effective support material for stabilizing the Pd3−nNin (n = 0–2) clusters. The Eint for the Pd3 cluster embedded in N-GQDs is in line with the values reported in the literature [43,44,45]. Additionally, as the Ni content increases in the Pd3−nNin (n = 0–2) clusters, the Eint between clusters and N-GQDs tends to grow, consistent with a previous study [47]. The high Eint between the very small Pd3−nNin (n = 0–2) clusters and the N-GQDs suggest that these systems could exhibit good stability for catalytic applications. This result, albeit obtained on extremely small systems, is consistent with experimental studies on metal nanoparticles of a few nanometers deposited on doped graphene, which demonstrated good stabilities in catalytic processes [50,51]. From the Bader charge analysis, it is observed that the Pd3−nNin (n = 0–2) clusters transfer charge to the N-GQDs, adopting a positive charge (Table 1). Also, the charge transfer between the clusters and N-GQDs increases with the number of Ni atoms, which can be associated with the difference in electronegativity between metal atoms, with Pd being more electronegative than Ni. As a result, Ni atoms transfer charge more readily. The most significant charge transfer from the Pd3−nNin (n = 0–2) clusters to the N-GQD structure occurs via the metal atoms embedded in the N-GQD vacancy. Upon deposition of the Pd3−nNin (n = 0–2) clusters on the N-GQD structure, the N atoms receive the transferred charge (≈−1.06 e per atom), likely due to the higher electronegativity of the N atoms. Finally, based on the HOMO–LUMO gap, the Pd3−nNin (n = 0–2) clusters deposited on N-GQDs exhibit good chemical reactivity since the investigated systems have a HOMO–LUMO gap of less than 0.60 eV (Table 1).

3.2. O2 Adsorption on Pd3−nNin (n = 0–2) Clusters Embedded in N-GQDs

The O2 adsorption on the catalysts is the initial stage of the ORR. Thus, the O2 adsorption on the Pd3−nNin (n = 0–2) clusters embedded in N-GQDs was investigated in detail. The most stable O2 adsorption on the Pd3−nNin (n = 0–2) clusters embedded in N-GQDs is reported in Figure 3. For Pd3 and Pd2Ni clusters embedded in N-GQDs, the O2 is adsorbed on two metal atoms (bridge type). Meanwhile, for the PdNi2 cluster embedded in N-GQDs, the O2 is adsorbed on three metal atoms (Figure 3c). Also, when the O2 is adsorbed on Pd3 and Pd2Ni clusters embedded in N-GQDs, the interaction between the clusters and the N-GQDs exhibits changes since the interaction occurs via two metallic atoms on N-GQDs.
For a more detailed understanding, different O2 adsorption properties (Eads, bond elongation, and charge transfer) on the Pd3−nNin (n = 0–2) clusters embedded in N-GQDs are reported in Table 2. The Eads of the O2 molecule on the Pd3 and Pd2Ni clusters deposited on N-GQDs were similar. Meanwhile, the PdNi2 cluster deposited on N-GQDs exhibited the highest Eads (–1.740 eV). The Eads of O2 on the Pd3−nNin (n = 0–2) clusters embedded in N-GQDs were higher than those obtained for the O2 adsorption on N-doped graphene (–0.69 eV) [52]. Also, the computed Eads were much higher than those reported in other previous studies (–0.14 eV [53] and –0.22 eV [54]). The differences in the Eads of O2 computed in the literature may be due to these energies being computed at different O2 adsorption sites. In one study, the O2 adsorption on N-doped graphene was vertical [52], whereas in other studies it was horizontal [53,54]. Furthermore, it is observed that the Eads is greater than 1 eV, which can be associated with chemisorption. This result is consistent with previous studies, where the O2 adsorption on metallic clusters deposited on N-doped graphene occurs by chemisorption [55,56]. When the molecule is adsorbed on the clusters embedded in N-GQDs, the O2 bond length elongates (Table 2) since the free O2 molecule has a bond length of 1.239 Å, which can favor the O2 dissociation. This elongation of the O2 bond length can be associated with charge transfer from Pd3−nNin (n = 0–2) clusters embedded in N-GQDs to the O2 molecule since the O2 molecule ends with a negative charge (Table 2).

3.3. CO2 Adsorption on Pd3−nNin (n = 0–2) Clusters Embedded in N-GQDs

As in the ORR, the CO2 adsorption on the catalysts is the initial stage of the CO2RR. Thus, the adsorption and activation of CO2 on the Pd3−nNin (n = 0–2) clusters embedded in N-GQDs were studied. The obtained most stable CO2 adsorption on the Pd3−nNin (n = 0–2) clusters embedded in N-GQDs is illustrated in Figure 4. The CO2 adsorption on the Pd3−nNin (n = 0–2) clusters embedded in N-GQDs occurs through the interaction of a C–O bond with two metal atoms. This interaction mode has been widely reported for CO2 adsorption on metal clusters deposited on modified graphene [57,58]. Also, when the CO2 is adsorbed on Pd3 and Pd2Ni clusters embedded in N-GQDs, the interaction between these clusters and the N-GQDs exhibits changes since the interaction occurs via two metallic atoms on N-GQDs (Figure 4).
To investigate the CO2 adsorption on the Pd3−nNin (n = 0–2) clusters supported on N-GQDs, we calculated the Eads, bond elongation, bending angle, and charge transfer of the CO2 molecule (Table 3). The Eads of CO2 on Pd3−nNin (n = 0–2) clusters embedded in N-GQDs were observed to be close to or exceed 1 eV, indicating chemisorption. The Eads of CO2 on the Pd3−nNin (n = 0–2) clusters embedded in N-GQDs were higher than those obtained for the CO2 adsorption on N-doped graphene (−0.12 eV), where the CO2 adsorption on N-doped graphene occurred via physisorption [59]. Upon adsorption, the CO2 molecule undergoes structural deformation, with the bending angle ranging from 132.90° to 135.04°, as shown in Table 3. This behavior is consistent with previous studies, where the CO2 molecule was adsorbed on metal clusters supported on N-doped graphene [57,58]. In addition, the average C–O bond length elongates (Table 3) compared to the free CO2 molecule (average C–O bond length of 1.187 Å). This bond elongation is attributed to charge transfer from the Pd3−nNin (n = 0–2) clusters embedded in N-GQDs to the CO2 molecule, which results in a negative charge for the CO2 molecule (Table 3). The observed bond elongation and bending of the CO2 molecule upon adsorption indicate its activation, suggesting that less energy would be required to dissociate the CO2 molecule [57,58,60]. This CO2 chemisorption mechanism has been discussed in the literature [61], where the bent CO2 molecule gains charge upon adsorption and CO2 activation through the charge transfer from the metal clusters upon adsorption to the CO2 molecule.

4. Conclusions

Density functional theory calculations were performed to investigate O2 and CO2 adsorption on Pd3−nNin (n = 0–2) clusters supported on N-GQDs. This is the first theoretical study on the reactivity of Pd3−nNin (n = 0–2) clusters supported on N-GQDs toward O2 and CO2 molecules. The computed Eint for Pd3−nNin (n = 0–2) on the N-GQDs were higher than on pristine graphene, suggesting a good stability of the clusters over N-GQDs. The Eads of the O2 molecule on the Pd3 and Pd2Ni clusters deposited on N-GQDs were similar. Meanwhile, the PdNi2 (n = 0–2) cluster deposited on N-GQDs exhibited the highest Eads of the O2 molecule. The Eads of CO2 on Pd3−nNin (n = 0–2) clusters embedded in N-GQDs were observed to be close to or exceed 1 eV. Upon adsorption of O2 and CO2 on the Pd3−nNin (n = 0–2) clusters supported on N-GQDs, an elongation of the O–O and C–O bond lengths was observed, respectively. This structural change may facilitate the dissociation of these molecules. Future studies should explore the ORR and CO2RR mechanisms on Pd3−nNin (n = 0–2) clusters embedded in N-GQDs.

Supplementary Materials

The following supporting information can be downloaded at: https://www.mdpi.com/article/10.3390/c11030043/s1, (1) The Pd3 interaction on larger N-doped graphene model, (2) Different initial interaction configurations between the Pd3 cluster and N-GQDs, (3) Different initial interaction configurations between the Pd2Ni cluster and N-GQDs, and (4) Different initial interaction configurations between the PdNi2 cluster and N-GQDs.

Author Contributions

Conceptualization, B.G.-H., L.S.-S. and P.T.M.-O.; methodology, B.G.-H., L.S.-S. and P.T.M.-O.; formal analysis, B.G.-H. and A.G.-S.; investigation, B.G.-H., L.S.-S., P.T.M.-O. and A.G.-S.; writing—original draft preparation, V.A.F.-L. and H.C.-M.; writing—review and editing, V.A.F.-L. and H.C.-M.; funding acquisition, B.G.-H. and H.C.-M. All authors have read and agreed to the published version of the manuscript.

Funding

The APC was funded by Tecnológico Nacional de México.

Data Availability Statement

Data are contained within the article.

Conflicts of Interest

The authors declare no conflicts of interest.

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Figure 1. N-GQD structure.
Figure 1. N-GQD structure.
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Figure 2. The most stable structures of the Pd3−nNin (n = 0–2) clusters embedded in N-GQDs. (a) Pd3 cluster embedded in N-GQDs, (b) Pd2Ni cluster embedded in N-GQDs, and (c) PdNi2 cluster embedded in N-GQDs.
Figure 2. The most stable structures of the Pd3−nNin (n = 0–2) clusters embedded in N-GQDs. (a) Pd3 cluster embedded in N-GQDs, (b) Pd2Ni cluster embedded in N-GQDs, and (c) PdNi2 cluster embedded in N-GQDs.
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Figure 3. The most stable O2 adsorption on Pd3−nNin (n = 0–2) clusters embedded in N-GQDs. (a) O2 adsorption on Pd3/N-GQDs, (b) O2 adsorption on Pd2Ni/N-GQDs, and (c) O2 adsorption on PdNi2/N-GQDs.
Figure 3. The most stable O2 adsorption on Pd3−nNin (n = 0–2) clusters embedded in N-GQDs. (a) O2 adsorption on Pd3/N-GQDs, (b) O2 adsorption on Pd2Ni/N-GQDs, and (c) O2 adsorption on PdNi2/N-GQDs.
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Figure 4. The most stable CO2 adsorption on Pd3−nNin (n = 0–2) clusters embedded in N-GQDs. (a) CO2 adsorption on Pd3/N-GQDs, (b) CO2 adsorption on Pd2Ni/N-GQDs, and (c) CO2 adsorption on PdNi2/N-GQDs.
Figure 4. The most stable CO2 adsorption on Pd3−nNin (n = 0–2) clusters embedded in N-GQDs. (a) CO2 adsorption on Pd3/N-GQDs, (b) CO2 adsorption on Pd2Ni/N-GQDs, and (c) CO2 adsorption on PdNi2/N-GQDs.
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Table 1. Interaction energies (Eint), Bader charge analysis, and HOMO–LUMO gap of the Pd3−nNin (n = 0–2) clusters embedded in N-GQDs.
Table 1. Interaction energies (Eint), Bader charge analysis, and HOMO–LUMO gap of the Pd3−nNin (n = 0–2) clusters embedded in N-GQDs.
Pd3/N-GQDsPd2Ni1/N-GQDsPd1Ni2/N-GQDs
Eint (eV)−2.71−3.89−5.04
Bader charges (e)0.270.370.70
HOMO-LUMO gap (eV)0.170.200.58
Table 2. Adsorption energies (Eads), metal–C and O–O bond lengths, and Bader charges of the O2 adsorption on Pd3−nNin (n = 0–2) clusters embedded in N-GQDs.
Table 2. Adsorption energies (Eads), metal–C and O–O bond lengths, and Bader charges of the O2 adsorption on Pd3−nNin (n = 0–2) clusters embedded in N-GQDs.
Pd3/N-GQDsPd2Ni/N-GQDsPdNi2/N-GQDs
Eads (eV)−1.645−1.624−1.740
O–O bond length (Å)1.3791.4201.490
Average metal–O bond lengths (Å)1.9821.9051.964
Bader charges (e)−0.594−0.776−0.936
Table 3. Adsorption energies (Eads), bending angle of CO2, metal–C, metal–O, and C–O bond lengths, and Bader charges (e) of CO2 adsorption on Pd3−nNin (n = 0–2) clusters embedded in N-GQDs.
Table 3. Adsorption energies (Eads), bending angle of CO2, metal–C, metal–O, and C–O bond lengths, and Bader charges (e) of CO2 adsorption on Pd3−nNin (n = 0–2) clusters embedded in N-GQDs.
PropertiesPd3/N-GQDsPd2Ni/N-GQDsPdNi2/N-GQDs
Eads (eV)−1.043−1.051−0.823
Bending angle of CO2 (°)132.90133.71135.04
Average C–O bond lengths (Å)1.2651.2641.261
Metal–O bond lengths (Å)2.0821.9541.953
Metal–C bond lengths (Å)1.9861.9801.971
Bader charges (e)−0.547−0.574−0.582
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García-Hilerio, B.; Santiago-Silva, L.; Matadamas-Ortiz, P.T.; Gomez-Sanchez, A.; Franco-Luján, V.A.; Cruz-Martínez, H. Theoretical Investigation of O2 and CO2 Adsorption on Small PdNi Clusters Supported on N-Doped Graphene Quantum Dots. C 2025, 11, 43. https://doi.org/10.3390/c11030043

AMA Style

García-Hilerio B, Santiago-Silva L, Matadamas-Ortiz PT, Gomez-Sanchez A, Franco-Luján VA, Cruz-Martínez H. Theoretical Investigation of O2 and CO2 Adsorption on Small PdNi Clusters Supported on N-Doped Graphene Quantum Dots. C. 2025; 11(3):43. https://doi.org/10.3390/c11030043

Chicago/Turabian Style

García-Hilerio, Brenda, Lidia Santiago-Silva, Pastor T. Matadamas-Ortiz, Alejandro Gomez-Sanchez, Víctor A. Franco-Luján, and Heriberto Cruz-Martínez. 2025. "Theoretical Investigation of O2 and CO2 Adsorption on Small PdNi Clusters Supported on N-Doped Graphene Quantum Dots" C 11, no. 3: 43. https://doi.org/10.3390/c11030043

APA Style

García-Hilerio, B., Santiago-Silva, L., Matadamas-Ortiz, P. T., Gomez-Sanchez, A., Franco-Luján, V. A., & Cruz-Martínez, H. (2025). Theoretical Investigation of O2 and CO2 Adsorption on Small PdNi Clusters Supported on N-Doped Graphene Quantum Dots. C, 11(3), 43. https://doi.org/10.3390/c11030043

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