Reaction-driven selective CO<sub>2</sub>hydrogenation to formic acid on Pd(111)

Zhang, Hong; Wang, Xuelong; Liu, Ping

doi:10.1039/d2cp01971j

Cited by 8 publications

(4 citation statements)

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“…65 Moreover, Sn-N 1 C 3 -G is the most active catalyst in this work. The E a value of the RDS on Sn-N 1 C 3 -G is 1.10 eV, which is consistent with that on a TiO 2 -supported Ru 2 cluster (1.10 eV) 66 and lower than that on some reported catalysts, such as hydrogencovered Pd(111) (1.40 eV), 67 Fe x Zr 1−x O 2 (1.59 eV), 68 and a TiO 2 -supported Rh 4 cluster (1.54 eV). 66 Therefore, Sn-N 1 C 3 -G has good catalytic activity for CO 2 hydrogenation to HCOOH.…”

Section: Structural Model and Stability Of Catalystssupporting

confidence: 85%

Graphene-Supported Tin Single-Atom Catalysts for CO₂ Hydrogenation to HCOOH: A Theoretical Investigation of Performance under Different N Coordination Numbers

Liang

Zhao

et al. 2023

ACS Appl. Nano Mater.

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The effects of the adjustment of the N coordination number in Sn single-atom catalysts toward the activity and selectivity of CO2 hydrogenation to HCOOH are systematically explored via density functional theory calculations. The stability of the studied catalysts was evaluated by formation energy calculations, and the calculated results indicated that Sn-N x C4–x -G (x = 1–4) are structurally stable. Through the discussion of the reaction mechanism, the optimal path of CO2 hydrogenation to HCOOH on all the studied catalysts is via CO2* + H2* → HCOO* + H* → HCOOH*. In addition, they have different speed limit steps. For Sn-N1C3-G and Sn-N2C2-G, the rate-determining step of CO2 to HCOOH is CO2* + H2* → HCOO* + H*, while the rate-determining step of the other two catalysts is HCOO* + H* → HCOOH*. Meanwhile, the order of catalytic activities of Sn-N x C4–x -G is determined to be Sn-N1C3-G > Sn-N2C2-G > Sn-N3C1-G > Sn-N4-G. Furthermore, the origin of the catalytic activities for HCOOH synthesis on Sn-N x C4–x -G is revealed through the calculated p-band center. It demonstrated that the p-band center of the Sn atom is a good descriptor to evaluate the catalytic activity for HCOOH synthesis in the Sn-N x C4–x -G system.

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Section: Structural Model and Stability Of Catalystssupporting

confidence: 85%

Graphene-Supported Tin Single-Atom Catalysts for CO₂ Hydrogenation to HCOOH: A Theoretical Investigation of Performance under Different N Coordination Numbers

Liang

Zhao

et al. 2023

ACS Appl. Nano Mater.

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“…Among these five SnMN 6 /G, SnZnN 6 /G exhibits the optimal catalytic activity for CO 2 hydrogenation to HCOOH. The E a value of RDS on it is 0.98 eV, which is lower than that on some reported catalysts, e.g., hydrogen-covered Pd(111) (1.40 eV), Fe x Zr 1– x O 2 (1.59 eV), and TiO 2 supported Ru 2 cluster (1.10 eV) . Furthermore, the activity of SnZnN 6 /G is superior to that of Sn-N 1 C 3 -G (1.10 eV), the most active catalyst in the SnNC system, and it indicates that the activity of SnZnN 6 /G is superior to that of Sn SAC.…”

Section: Resultsmentioning

confidence: 67%

Theoretical Investigation of Graphene Supported Sn–M (M = Fe, Co, Ni, Cu, Zn) Dual-Atom Catalysts for CO₂ Hydrogenation to HCOOH

Ma,

Chen

2023

ACS Appl. Nano Mater.

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This work selects a series of transition metals (Fe, Co, Ni, Cu, and Zn) and Sn metal to construct a series of Sn−M dual-atom catalysts (SnMN 6 /G). Formation energy calculations are conducted to evaluate the stability of the studied catalyst. The calculated results demonstrate that SnMN 6 /G (M = Fe, Co, Ni, Cu, Zn) dual-atom catalysts exhibit high structural stability. From the calculated electrostatic potential and Fukui(−) index, it is determined that the Sn atom is the main reaction site for CO 2 hydrogenation. Based on the analysis, the optimal path of HCOOH synthesis is CO 2 * → HCOO* → HCOOH* on SnMN 6 /G. In addition, the rate-determining step of the reaction CO 2 → HCOOH is CO 2 * → HCOO* on all SnMN 6 /G. Furthermore, the catalytic activity of SnMN 6 /G is ranked in the following order: SnZnN 6 /G > SnNiN 6 /G > SnCoN 6 /G > SnCuN 6 /G > SnFeN 6 /G. Moreover, the activity origin of the catalyst is explored through Mulliken charge analysis, which SnZnN 6 /G exhibits stronger charge fluctuation during the reaction process, which may be the source of its high activity. This work clarifies that SnZnN 6 /G is a highly active dual-atom catalyst for HCOOH synthesis.

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“…In short, all (TiO 2 ) n clusters have high activity and selectivity for the CO 2 hydrogenation reaction to HCOOH with limiting kinetic barriers ranging from 0.74 eV to 1.25 eV. These barriers of the limiting-step of HCOOH on (TiO 2 ) n clusters are quite competitive to previous computational values of metal-based catalysts, such as 0.83 eV for Ni (111), 54 1.19 eV for Pd(111), 55 1.21–1.64 eV for Au (111) and Au (211), 51 0.51 eV for ligand Au 36 NCs, 2 and 0.56–0.69 eV for metal atomic clustere on graphene. 56,57…”

Section: Resultsmentioning

confidence: 79%

Solar driven CO₂ hydrogenation to HCOOH on (TiO₂)_n (n = 1–6) atomic clusters

Tian,

Hou,

Xia

et al. 2023

Phys. Chem. Chem. Phys.

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Reaction-driven selective CO₂hydrogenation to formic acid on Pd(111)

Abstract: Converting CO2 to useful fuels and chemicals has gained great attention in the past decades, yet the challenge persists due to the inert nature of CO2 and the wide spread...

Cited by 8 publications

References 50 publications

Graphene-Supported Tin Single-Atom Catalysts for CO₂ Hydrogenation to HCOOH: A Theoretical Investigation of Performance under Different N Coordination Numbers

Graphene-Supported Tin Single-Atom Catalysts for CO₂ Hydrogenation to HCOOH: A Theoretical Investigation of Performance under Different N Coordination Numbers

Theoretical Investigation of Graphene Supported Sn–M (M = Fe, Co, Ni, Cu, Zn) Dual-Atom Catalysts for CO₂ Hydrogenation to HCOOH

Solar driven CO₂ hydrogenation to HCOOH on (TiO₂)_n (n = 1–6) atomic clusters

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Reaction-driven selective CO2hydrogenation to formic acid on Pd(111)

Abstract: Converting CO2 to useful fuels and chemicals has gained great attention in the past decades, yet the challenge persists due to the inert nature of CO2 and the wide spread...

Cited by 8 publications

References 50 publications

Graphene-Supported Tin Single-Atom Catalysts for CO2 Hydrogenation to HCOOH: A Theoretical Investigation of Performance under Different N Coordination Numbers

Graphene-Supported Tin Single-Atom Catalysts for CO2 Hydrogenation to HCOOH: A Theoretical Investigation of Performance under Different N Coordination Numbers

Theoretical Investigation of Graphene Supported Sn–M (M = Fe, Co, Ni, Cu, Zn) Dual-Atom Catalysts for CO2 Hydrogenation to HCOOH

Solar driven CO2 hydrogenation to HCOOH on (TiO2)n (n = 1–6) atomic clusters

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Reaction-driven selective CO₂hydrogenation to formic acid on Pd(111)

Graphene-Supported Tin Single-Atom Catalysts for CO₂ Hydrogenation to HCOOH: A Theoretical Investigation of Performance under Different N Coordination Numbers

Graphene-Supported Tin Single-Atom Catalysts for CO₂ Hydrogenation to HCOOH: A Theoretical Investigation of Performance under Different N Coordination Numbers

Theoretical Investigation of Graphene Supported Sn–M (M = Fe, Co, Ni, Cu, Zn) Dual-Atom Catalysts for CO₂ Hydrogenation to HCOOH

Solar driven CO₂ hydrogenation to HCOOH on (TiO₂)_n (n = 1–6) atomic clusters