Single-atom catalysts for CO 2 electroreduction with significant activity and selectivity improvements
Open accessAbstract
We propose the great potential of single atom catalysts (SACs) for CO 2 electroreduction with high activity and selectivity predictions over a competitive H 2 evolution reaction. We find the lack of an atomic ensemble for adsorbate binding and unique electronic structure of the single atom catalysts play an important role.
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TL;DR
This DFT study proposes single transition metal atoms anchored on defective graphene as CO₂ electroreduction catalysts with improved activity and selectivity over the competing H₂ evolution reaction. Pt@dv-Gr is predicted to produce CH₃OH with a limiting potential of –0.27 V, substantially less negative than conventional transition metal catalysts.
Key findings
- Most considered single-atom catalysts (SACs) favor initial protonation to *COOH or *OCHO over *H, indicating CRR selectivity over HER. Ni@dv-Gr and Pt@dv-Gr show limiting potentials of –0.41 and –0.27 V for CH₃OH production, while Os@dv-Gr and Ru@dv-Gr both show –0.52 V for CH₄ production.
- For Pt@dv-Gr, the potential-determining step is *CO → *CHO with ΔG = 0.27 eV, compared with *CO → *COH with ΔG = 0.75 eV on Pt(211). The destabilization of *CO (0.98 eV) is much larger than that of *CHO (0.42 eV), leading to a 0.49 V reduction in the limiting potential.
- SACs break the conventional *CO versus *CHO scaling relation due to the lack of an atomic ensemble—one Pt–C bond on Pt@dv-Gr versus two Pt–C bonds on Pt(211)—and strong metal–support electronic interactions. For Ag, Au, and Cu SACs, a completely filled d⁸ configuration leads to partial occupation of antibonding orbitals during *CHO binding, weakening *CHO binding and causing a positive deviation from the scaling relation.
Methods
- Spin-polarized DFT calculations were performed in VASP with PAW pseudopotentials, the RPBE exchange functional, van der Waals correction, a 500 eV plane-wave cutoff, and a 4 × 4 × 1 Monkhorst–Pack k-point mesh. A 24-carbon supercell with a single or double vacancy and 15 Å vacuum was used to model M@sv-Gr and M@dv-Gr for M = Ag, Au, Co, Cu, Fe, Ir, Ni, Os, Pd, Pt, Rh, and Ru.
- Free energy profiles were constructed using the computational hydrogen electrode approach, with limiting potential U_L = –ΔG_MAX/e. Zero-point energy, enthalpy, and entropy corrections were calculated using a harmonic oscillator approximation at 298.15 K, with approximate solvation corrections stabilizing *COOH by 0.25 eV, *CO by 0.1 eV, and *OH by 0.5 eV.
- Binding energies, Bader charge analysis, density of states, and optimized geometries were used to compare SACs with transition metal (211) surfaces. Only mono-carbon products were considered because the lack of a metal ensemble in SACs was expected to prevent C–C coupling.
Limitations
- The paper states several assumptions and constraints: the Brønsted–Evans–Polanyi relation is used to assume lower free energies correspond to greater selectivity; only mono-carbon products are considered; the computational unit cell represents high coverage of a single metal atom; approximate solvation corrections are employed; and coverage effects are assumed absent because active sites are isolated.
- Evident from the text: the work is purely computational DFT prediction without experimental synthesis or testing, and it is limited to a specific set of 12 transition metals on defective graphene supports. The paper does not include a dedicated limitations section.
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Claims the paper makes
0 of 33 cited sources checked · 0 supported · 0 flagged
- Findingown data
The major bonding interaction between *CO and Pt@dv-Gr is the Pt(dz2)-C(pz) σ bond along the z-direction at around -7 eV.
“As shown in Fig. 7 and S3,† the major bonding interaction between *CO and Pt@dv-Gr is the Pt(dz 2)–C(pz) σ bond along the z-direction at around –7 eV (denoted (i) in Fig. 7A).”
Quote in the paperSubstantial claim - Findingown data
The Pt atom in Pt@dv-Gr is positively charged (oxidized) by electron transfer from the Pt atom to the defective graphene support, with 0.79 e transferred from Bader population analysis.
“A differential charge density map (Fig. S2C†) between the defective graphene and Pt@dv-Gr also suggests that the Pt atom is positively charged (oxidized) by electron transfer from the Pt atom to the defective graphene support (0.79 e from Bader population analysis, Table S1†).”
Quote in the paperSubstantial claim - Findingown data
Most transition metal atoms have favorable and sufficiently strong binding with single or double vacancy sites of graphene.
“Most of the metals have favorable and sufficiently strong binding with the aforementioned defect sites of graphene.”
Quote in the paperSubstantial claim - Findingreasoning
For Pt@dv-Gr, only one Pt atom is utilized for both *CO and *CHO binding, resulting in a much more moderate destabilization of relative free energies compared to Pt(211).
“On the other hand, for Pt@dv-Gr, only one Pt atom is utilized by definition for both *CO and *CHO binding, resulting in the much more moderate destabilization of the relative free energies compared to Pt (211).”
Quote in the paperSubstantial claim - Findingown data
For Ag@dv-Gr and Au@dv-Gr, the same completely filled d8-block elements as in Cu are confirmed.
“To further validate this interpretation, we performed the same analysis for Ag@dv-Gr and Au@dv-Gr, and confirmed the same completely filled d8-block elements as in Cu.”
Quote in the paperSubstantial claim
- Findingown data
Antibonding states for *CHO adsorption are partially filled only for metals in group 11 (Ag, Au and Cu).
“To extend our understanding to other metals, we additionally analyzed the DOS for *CHO adsorption on metals in other SACs (Fig. S7 and ESI note 3†), and it was observed that the antibonding states are partially filled only for metals in group 11 (Ag, Au and Cu).”
Quote in the paperSubstantial claim - Findingown data
SACs show less correlation between the d-band center and *CO binding energies than metal (211) surfaces.
“It was indeed observed that the SACs showed less correlation between the d-band center and *CO binding energies than the metal (211) surfaces (ESI note 2†).”
Quote in the paperSubstantial claim - Findingown data
In Cu@dv-Gr, the antibonding orbital that is the counterpart of the σ(Pt(dz2)-C(pz)) bond is partially occupied, unlike the similar state that is completely unfilled in Pt.
“In addition, a more important feature distinctive of Cu compared to Pt appears in *CHO binding (see Fig. S4†); the orbital (v) in Fig. 7B that is an antibonding counterpart of the σ(Pt(dz 2)–C(pz)) bond ((iv) in Fig. 7B) is partially occupied unlike the similar state that is completely unfilled in Pt ((iii) in Fig. 7A).”
Quote in the paperSubstantial claim - Findingown data
The predicted theoretical limiting potential for CH3OH production using Pt@dv-Gr is significantly less negative than any catalysts that produce CH4 or CH3OH in the literature, whether synthesized (-0.5 to -1.0 V) or predicted (-0.3 to -1.0 V).
“In particular, as in the free energy diagram shown in Fig. 4 in detail, the predicted theoretical limiting potential (U L) for CH3OH production using Pt@dv-Gr is significantly less negative than any catalysts that produce CH4 or CH3OH in the literature, synthesized (–0.5 to –1.0 V)35,37,38 or predicted (–0.3 V to –1.0 V).4,6,39,40”
- Also stated in: § Conclusions · plain
“In particular, the predicted limiting potential for Pt@dv-Gr (–0.27 V) for CH3OH production is considerably less negative than for conventional transition metal catalysts (–0.7 to –0.8 V).”
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- Also stated in: § Conclusions · plain
- Findingown data
With SACs, the conventional scaling relation between *CO binding and *CHO binding significantly deviates from linearity.
“In Fig. 5, we also observe that with SACs, the conventional scaling relation between *CO binding and *CHO binding, that is well established for the bulk transition metal catalysts, significantly deviates from linearity.”
Quote in the paperSubstantial claim - Findingown data
For Cu@dv-Gr, the *CO binding energy (-0.08 eV) is substantially weaker than that on Pt@dv-Gr (-0.81 eV).
“For Cu@dv-Gr, on the other hand, the orbital contribution for *CO binding is also the σ bonding interactions along the z-direction similar to Pt@dv-Gr, yet there is a much weaker overlap than that of Pt@dv-Gr (Fig. S3 and S4†), giving a *CO binding energy on Cu@dv-Gr (–0.08 eV) that is substantially weaker than that on Pt@dv-Gr (–0.81 eV).”
Quote in the paperSubstantial claim - Findingnone given
Additional protonation of *CH2OH to CH3OH is more favorable than formation of *CH2 + H2O in all cases.
“Additional protonation of *CHO can form either *OCH3 (known to determine the selectivity between CH4 and CH3OH)4 or *CH2OH (which only yields CH3OH upon further protonation since that is more favorable than the formation of *CH2 + H2O in all cases).”
Quote in the paperNot a substantial claim - Findingown data
The Pt 5d density of states in Pt@dv-Gr shows significant orbital overlap with C 2p orbitals of graphene.
“As can be seen in Fig. S2A,† the Pt 5d density of states (DOS) in Pt@dv-Gr shows significant orbital overlap with C 2p orbitals of graphene.”
Quote in the paperSubstantial claim - Findingown data
Formation of *COH or *OCH2OH in the third protonation step is energetically less favorable than formation of *CHO in all cases.
“We found that the formation of *COH or *OCH2OH in the third protonation step is energetically less favorable than the formation of *CHO in all cases.”
Quote in the paperSubstantial claim - Findingown data
All candidate SACs are capable of selectively reducing CO2 rather than producing hydrogen gas.
“By comparing free energies of the initial protonation steps for the CRR and HER, we found that all the candidate SACs are capable of selectively reducing CO2 rather than producing hydrogen gas.”
Quote in the paperSubstantial claim- The authors state this as an assumption: Reactions with lower free energies are more selective.
- Interpretationreasoning
The weakening of *CHO binding for Cu@dv-Gr can be understood because the Cu atom in almost square-planar symmetry has a completely filled d8 electron configuration to begin.
“This weakening of *CHO binding for Cu@dv-Gr can be schematically understood as in Fig. 7E since the Cu atom in the almost square-planar symmetry has a completely filled d8 electron configuration to begin.”
Quote in the paperSubstantial claim - Premisecitation
A strong correlation between binding energies of various reaction intermediates on transition metals and a lack of ability to independently control them poses a significant intrinsic limitation in developing suitable catalysts for large-scale commercialization of the CO2 reduction reaction.
“general understanding at present is that a strong correlation between binding energies of various reaction intermediates on transition metals and a lack of ability to independently control them poses a significant intrinsic limitation in developing suitable catalysts for large-scale commercialization of the CO2 reduction reaction.”
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- Premisecitation
For transition metals in general, the binding behaviors of *H, *COOH, and *CO all have the same tendency due to a well-known scaling relation.
“due to a well-known scaling relation, the binding behaviors of *H, *COOH, and *CO all have the same tendency for transition metals in general.3,7”
Quote in the paperSubstantial claim0 of 2 sources checked - Interpretationreasoning
Single-atom catalysts have great potential for CO2 electroreduction with high activity and selectivity over the competing H2 evolution reaction.
“We propose the great potential of single atom catalysts (SACs) for CO2 electroreduction with high activity and selectivity predictions over a competitive H2 evolution reaction.”
Quote in the paperSubstantial claim - Interpretationreasoning
The lack of a Pt ensemble in Pt@dv-Gr is responsible for significantly weaker binding of *CO on Pt@dv-Gr (via one Pt-C bond) compared to the Pt(211) surface (via two Pt-C bonds).
“Thus, the lack of a Pt ensemble in Pt@dv-Gr is responsible for significantly weaker binding of *CO on Pt@dv-Gr (via one Pt–C bond) compared to the Pt (211) surface (via two Pt–C bonds).”
- Also stated in: § Conclusions · plain
“A one-fold bonding of *CO on Pt@dv-Gr due to a lack of atomic ensemble, as compared to the two-fold *CO bonding on Pt (211), is responsible for the significant weakening of the *CO binding on Pt@dv-Gr.”
Quote in the paperSubstantial claim - Also stated in: § Conclusions · plain
- Premisecitation
The conventional scaling relation originates from the d-band center theory.
“since the conventional scaling relation originates from the d-band center theory.41,42”
Quote in the paperSubstantial claim0 of 2 sources checked - Interpretationreasoning
The aforementioned SACs can produce the desired reduction products over H2 with considerably reduced limiting potentials.
“However, since all the active sites of the SACs are isolated, we suppose that there are no such coverage effects as in conventional metal catalysts, which leads to the conclusion that the aforementioned SACs can produce the desired reduction products over H2 with considerably reduced limiting potentials.”
Quote in the paperSubstantial claim- The authors state this as an assumption: There are no coverage effects on SACs as in conventional metal catalysts because all active sites are isolated.
- Interpretationown data
The strong electronic interaction between the d-orbital of the metal atom and the p-orbital of graphene is responsible for the different behavior of SACs from transition metal surfaces, as evidenced by electron transfer and DOS overlap.
“We suggest that the strong electronic interaction between the d-orbital of the metal atom and the p-orbital of graphene is responsible for the different behavior from the transition metal surfaces, as evidenced by the electron transfer and the overlap in the DOS.”
Quote in the paperSubstantial claim - Premisecitation
The experimental product selectivity is significantly different for Ni, Pt and Cu, even though their theoretical limiting potentials for the CO2 reduction reaction are similar.
“It is thus noteworthy that the experimental product selectivity is significantly different for Ni, Pt and Cu, even though their theoretical limiting potentials for the CO2 reduction reaction are similar.”
Quote in the paperSubstantial claim0 of 2 sources checked - Study design and conductcitation
The RPBE exchange functional and van der Waals correction used in this study were previously shown to yield good agreement with experiments in terms of energetics and electronic structure for similar gas adsorption on an organometallic system.
“We used the RPBE exchange functional,22,23 and the van der Waals (vdW) correction24 which were previously shown to yield a good agreement with experiments in terms of energetics and electronic structure for similar gas adsorption on an organometallic system.25”
Quote in the paperSubstantial claim0 of 4 sources checked
- May combine two claims. 14
- Classified as probably not a substantial claim. 2
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Findingown dataThe potential determining step of CO2 reduction on Pt@dv-Gr is protonation of *CO to *CHO (ΔG = 0.27 eV), whereas on Pt(211) it is *CO to *COH (ΔG = 0.75 eV).
“Notably, as shown in Fig. 4, the PDS of CO2 reduction on Pt@dv-Gr vs. Pt (211) is the protonation of *CO to form *CHO (ΔG = 0.27 eV) vs. *COH (ΔG = 0.75 eV).”
Quote in the paperSubstantial claimMay combine two claims.
Findingown dataAmong the considered SACs, Ni@dv-Gr and Pt@dv-Gr have limiting potentials of -0.41 and -0.27 V for CH3OH production, while Os@dv-Gr and Ru@dv-Gr both have limiting potentials of -0.52 V for CH4 production.
“Among the considered SACs, Ni@dv-Gr and Pt@dv-Gr showed a U L of –0.41 and –0.27 V, respectively, for CH3OH production, while Os@dv-Gr and Ru@dv-Gr both showed a U L of –0.52 V for CH4 production.”
- Also stated in: § Conclusions · plain
“Among the considered SACs, Ni@dv-Gr and Pt@dv-Gr showed a U L of –0.41 and –0.27 V for CH3OH production, while Os@dv-Gr and Ru@dv-Gr both showed a U L of –0.52 V for CH4 production.”
Quote in the paperSubstantial claim- Also stated in: § Conclusions · plain
May combine two claims.
Findingown dataFor Pt(211), two surface Pt atoms are involved in *CO bonding, while only one Pt atom bonds with *CHO upon further protonation, leading to a large destabilization of relative free energies when going from *CO to *CHO.
“One can immediately see that, for Pt (211), two surface Pt atoms are involved in *CO bonding, while only one Pt atom bonds with *CHO upon further protonation, leading to a large destabilization of relative free energies when going from *CO to *CHO.”
Quote in the paperSubstantial claimMay combine two claims.
Findingown dataWith Pt@dv-Gr, all reaction intermediates are destabilized compared to Pt(211), and the destabilization of *CO (0.98 eV) is much more noticeable than that of *CHO (0.42 eV), leading to a 0.49 V reduction in the limiting potential.
“In Fig. 4, it is visually clear that, with the Pt@dv-Gr catalyst, all reaction intermediates are destabilized compared to those on Pt (211), but most importantly, the destabilization of *CO (0.98 eV) is much more noticeable than that of *CHO (0.42 eV), leading to a 0.49 V reduction in the limiting potential.”
Quote in the paperSubstantial claimMay combine two claims.
Findingown dataFor Co, Fe and Rh, binding to sv-Gr is more favorable than to dv-Gr, while for all other considered metals, dv-Gr binds the metal more strongly.
“In detail, for Co, Fe and Rh, the sv-Gr binding is more favorable than the dv-Gr binding, but for all other cases, the dv-Gr binds the metals more strongly.”
Quote in the paperSubstantial claimMay combine two claims.
Findingown dataBader charge analysis indicates significant electron transfer from the metal atoms to graphene in all cases, confirming strong covalent interactions between the partially positively charged metal atom and graphene.
“Bader charge analysis30,31 indicates that, as expected, significant amounts of electrons in the metal atoms are transferred to the graphene in all cases, confirming the strong covalent interactions between the partially positively charged metal atom and the graphene”
Quote in the paperSubstantial claim0 of 2 sources checked- cites [30]
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Findingown dataIn Ag@dv-Gr and Au@dv-Gr, antibonding states originating from interaction of metal dz2 and C(pz) are partially filled, leading to destabilization of *CHO and positive deviation from the usual *CO vs. *CHO scaling relation.
“Indeed, we observe that the antibonding states originating from the interaction of metal dz 2 and C(pz) are partially filled (Fig. S5†) in these elements also, leading to the destabilization of *CHO, and eventually the positive deviation from the usual *CO vs. *CHO scaling relation shown in Fig. 5.”
Quote in the paperSubstantial claimMay combine two claims.
Findingown dataMost SACs are below the parity line for the first protonation step, meaning formation of *COOH or *OCHO is more favorable than *H, so single metal sites can be effectively utilized for CRR rather than HER.
“As seen from the results summarized in Fig. 2, most SACs are below the parity line that determines the selectivity for CRR vs. HER, meaning that it is more favorable to form either *COOH or *OCHO than *H, and single metal sites can be effectively utilized for CRR rather than HER.”
Quote in the paperSubstantial claim- The authors state this as an assumption: Reactions with lower free energies are more selective.
May combine two claims.
InterpretationreasoningPartial occupancy of the antibonding orbital in Cu@dv-Gr weakens metal-*CHO binding, and with a lack of such antibonding occupancy for *CO binding, the relative *CO vs. *CHO free energy difference that determines the limiting potential significantly increases for Cu@dv-Gr compared to Pt@dv-Gr.
“This partial occupancy of the antibonding orbital in Cu@dv-Gr weakens the metal–*CHO binding strength, and with a lack of such antibonding occupancy for *CO binding, the relative *CO vs. *CHO free energy difference that determines the limiting potential significantly increases for Cu@dv-Gr compared to Pt@dv-Gr.”
Quote in the paperSubstantial claimMay combine two claims.
Interpretationown dataThe lack of an atomic ensemble for adsorbate binding and the unique electronic structure of single-atom catalysts play an important role in their CO2 electroreduction behavior.
“We find the lack of an atomic ensemble for adsorbate binding and unique electronic structure of the single atom catalysts play an important role.”
Quote in the paperSubstantial claimMay combine two claims.
InterpretationreasoningPt only fills the bonding orbital via orbital mixing due to a single occupancy in the dxz orbital that can interact with the C(pz) orbital of *CHO.
“By contrast, Pt only fills the bonding orbital via orbital mixing due to a single occupancy in the dxz orbital that can interact with the C(pz) orbital of *CHO.”
Quote in the paperSubstantial claimMay combine two claims.
PremisecitationIn experiments, polycrystalline Ni and Pt produced H2 gas as a major product almost exclusively and only a trace of CH4 at -1.08 V and -0.67 V vs. RHE, respectively, while Cu produced CH4, C2H4, and H2 in similar amounts at -1.05 V vs. RHE.
“However, in an experiment for the CO2 reduction reaction, polycrystalline Ni and Pt produced H2 gas as a major product almost exclusively and only a trace of CH4 with a total current density of 5 mA cm–2 at –1.08 V and –0.67 V vs. RHE, respectively, while Cu produced CH4, C2H4, and H2 in similar amounts with a total current density of 5 mA cm–2 at –1.05 V vs. RHE.35”
Quote in the paperSubstantial claim0 of 1 sources checked- cites [35] source
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PremisecitationThe theoretical limiting potentials for CH4 production on Ni (211), Pt (211) and Cu (211) surfaces are -0.7 to -0.8 V vs. RHE.
“For example, the theoretical limiting potentials for CH4 production on Ni (211), Pt (211) and Cu (211) surfaces are –0.7 to –0.8 V vs. RHE.4”
Quote in the paperNot a substantial claim0 of 1 sources checked- cites [4] source
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PremisecitationThe origin of dominant H2 production during CO2 reduction on strong *CO binding catalysts such as Ni and Pt has been suggested to be that *H binding energies shift toward being weaker as *CO coverage increases due to repulsive interaction between *CO and *H, making Ni and Pt more active for HER.
“The origin of the dominant H2 production during the CO2 reduction reaction has been suggested to be that for strong *CO binding catalysts such as Ni and Pt, the *H binding energies shift toward being weaker as the coverage of *CO increases due to a repulsive interaction between *CO and *H. This then makes Ni and Pt catalysts more active for the HER”
Quote in the paperNot a substantial claim0 of 2 sources checkedMay combine two claims.
Interpretationown dataThe completely filled d8 electron configuration leads to partial occupation of antibonding orbitals during *CHO binding for Ag, Au, and Cu based SACs, weakening *CHO binding and increasing the limiting potential.
“By analyzing the decomposed density of states, we found that the completely filled d8 electron configuration leads to the partial occupation of antibonding orbitals during the *CHO binding for the Ag, Au, and Cu based SACs, weakening the *CHO binding and increasing the limiting potential.”
Quote in the paperSubstantial claimMay combine two claims.
PremisecitationStrong metal-support interaction affects the electronic structure of a metal atom in SACs greatly, which then determines catalytic properties of the SACs.
“A strong metal–support interaction affects the electronic structure of a metal atom in SACs greatly, which then determines catalytic properties of the SACs.11–13”
Quote in the paperSubstantial claim0 of 3 sources checked
The authors state this as an assumption.
Reactions with lower free energies are more selective.
“Based on the Brønsted–Evans–Polanyi relation, which correlates reaction barriers with reaction energies,33,34 we assumed that reactions with lower free energies are more selective.”
The paper relies on this without support.
The lack of a metal ensemble in single metal catalysts prevents C–C coupling reactions between reaction intermediates to form multi-carbon adducts.
“In this work, only mono-carbon products are considered to form on the SACs since the lack of a metal ensemble in single metal catalysts is expected to prevent C–C coupling reactions between reaction intermediates to form multi-carbon adducts.”
The authors state this as an assumption.
There are no coverage effects on SACs as in conventional metal catalysts because all active sites are isolated.
“However, since all the active sites of the SACs are isolated, we suppose that there are no such coverage effects as in conventional metal catalysts”
Claims other papers make about this one
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OD Cu enhances CO2RR activity at lower overpotential.
“Similar to Au and Ag, a number of studies have explored the use of OD Cu for the enhancement of CO2RR activity at lower overpotential (Figure . 5C,D).[90,94,95]”
From Electrochemical CO <sub>2</sub> Reduction into Chemical Feedstocks: From Mechanistic Electrocatalysis Models to System Design (2019) · cites this paper as [95]
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Self-citation
Flagged first, then by citations
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- Tang, 2009, J. Phys.: Condens. Matter, 21, 084204
Cited by
Sorted by citations
Atomically dispersed Ni(i) as the active site for electrochemical CO2 reduction
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- Authors
- Back, S., Lim, J., Kim, N.-Y., Kim, Y.-H., & Jung, Y.
- Affiliations
- Korea Advanced Institute of Science and Technology (KR)
- Corresponding author
- Jung, Yousung
- Venue
- Chemical Science
- Publisher
- Royal Society of Chemistry (RSC)
- Published
- 2017
- Volume
- 8
- Issue
- 2
- Pages
- 1090-1096
- ISSN
- 2041-6520 (ISSN-L)
- 2041-6539
- PMC
- PMC5369399
- OpenAlex
- W2521736035
- Semantic Scholar
- 3dc3544abfc023322ddf211cbcdbee2dd40ce93c
- Cited by
- 542
- References
- 43
- Citations by year
- 2026: 33 · 2025: 38 · 2024: 56 · 2023: 62 · 2022: 62 · 2021: 74 · 2020: 76 · 2019: 71 · 2018: 44 · 2017: 26
- FWCI
- 12.76
- Type
- journal article
- Language
- en
- Open access
- diamond
- doi.org
- Licence
- cc-by
- Locations
- Chemical Science (publishedVersion, cc-by)
- Europe PMC (PubMed Central) (publishedVersion, cc-by)
- PubMed Central (publishedVersion, cc-by)
- PubMed (publishedVersion)
- Funders
- National Research Foundation of Korea (NRF-2015R1A2A1A15055539, NRF-2016M3D1A1021147)
- KAIST (EEWS-2016-N11160016)
- Agency for Defense Development (ADD) (UD140047GD)
- Topics
- Physical Sciences › Energy › Renewable Energy, Sustainability and the Environment › CO2 Reduction Techniques and Catalysts
- Physical Sciences › Energy › Renewable Energy, Sustainability and the Environment › Electrocatalysts for Energy Conversion
- Physical Sciences › Materials Science › Materials Chemistry › Catalytic Processes in Materials Science
- Keywords
- single-atom catalysts, electrochemical CO2 reduction, adsorbate binding energy, electronic structure, orbital interactions, transition metal catalysts, scaling laws
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