Pendant Hydrogen-Bond Donors in Cobalt Catalysts Independently Enhance CO2 Reduction

doi:10.1021/acscentsci.7b00607

Title: Pendant Hydrogen-Bond Donors in Cobalt Catalysts Independently Enhance CO₂ Reduction

Abstract

The bioinspired incorporation of pendant proton donors into transition metal catalysts is a promising strategy for converting environmentally deleterious CO₂ to higher energy products. However, the mechanism of proton transfer in these systems is poorly understood. Herein, we present a series of cobalt complexes with varying pendant secondary and tertiary amines in the ligand framework with the aim of disentangling the roles of the first and second coordination spheres in CO₂ reduction catalysis. Electrochemical and kinetic studies indicate that the rate of catalysis shows a first-order dependence on acid, CO₂, and the number of pendant secondary amines, respectively. Density functional theory studies explain the experimentally observed trends and indicate that pendant secondary amines do not directly transfer protons to CO₂, but instead bind acid molecules from solution. Taken together, these results suggest a mechanism in which noncooperative pendant amines facilitate a hydrogen-bonding network that enables direct proton transfer from acid to the activated CO₂ substrate.

Authors:

Chapovetsky, Alon ^[1]; Welborn, Matthew ^[2]; Luna, John M. ^[1]; Haiges, Ralf ^[1];

^[2];

^[1]

Univ. of Southern California, Los Angeles, CA (United States)
California Inst. of Technology (CalTech), Pasadena, CA (United States)

Publication Date:: 2018-02-23

Research Org.:: California Institute of Technology (CalTech), Pasadena, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC)

OSTI Identifier:: 1498679

Grant/Contract Number:: SC0004993

Resource Type:: Accepted Manuscript

Journal Name:: ACS Central Science

Additional Journal Information:: Journal Volume: 4; Journal Issue: 3; Journal ID: ISSN 2374-7943

Publisher:: American Chemical Society (ACS)

Country of Publication:: United States

Language:: English

Subject:: 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats


                    Chapovetsky, Alon, Welborn, Matthew, Luna, John M., Haiges, Ralf, Miller, Thomas F., and Marinescu, Smaranda C. Pendant Hydrogen-Bond Donors in Cobalt Catalysts Independently Enhance CO2 Reduction.  United States: N. p., 2018. 
        Web.  doi:10.1021/acscentsci.7b00607.

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                    Chapovetsky, Alon, Welborn, Matthew, Luna, John M., Haiges, Ralf, Miller, Thomas F., & Marinescu, Smaranda C. Pendant Hydrogen-Bond Donors in Cobalt Catalysts Independently Enhance CO2 Reduction.  United States.  doi:10.1021/acscentsci.7b00607.

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                    Chapovetsky, Alon, Welborn, Matthew, Luna, John M., Haiges, Ralf, Miller, Thomas F., and Marinescu, Smaranda C. Fri .  
        "Pendant Hydrogen-Bond Donors in Cobalt Catalysts Independently Enhance CO2 Reduction".  United States.  doi:10.1021/acscentsci.7b00607.  https://www.osti.gov/servlets/purl/1498679.

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@article{osti_1498679,

  title        = {Pendant Hydrogen-Bond Donors in Cobalt Catalysts Independently Enhance CO2 Reduction},

  author       = {Chapovetsky, Alon and Welborn, Matthew and Luna, John M. and Haiges, Ralf and Miller, Thomas F. and Marinescu, Smaranda C.},

  abstractNote = {The bioinspired incorporation of pendant proton donors into transition metal catalysts is a promising strategy for converting environmentally deleterious CO2 to higher energy products. However, the mechanism of proton transfer in these systems is poorly understood. Herein, we present a series of cobalt complexes with varying pendant secondary and tertiary amines in the ligand framework with the aim of disentangling the roles of the first and second coordination spheres in CO2 reduction catalysis. Electrochemical and kinetic studies indicate that the rate of catalysis shows a first-order dependence on acid, CO2, and the number of pendant secondary amines, respectively. Density functional theory studies explain the experimentally observed trends and indicate that pendant secondary amines do not directly transfer protons to CO2, but instead bind acid molecules from solution. Taken together, these results suggest a mechanism in which noncooperative pendant amines facilitate a hydrogen-bonding network that enables direct proton transfer from acid to the activated CO2 substrate.},

  doi          = {10.1021/acscentsci.7b00607},

  journal      = {ACS Central Science},

  number       = 3,

  volume       = 4,

  place        = {United States},

  year         = {2018},

  month        = {2}

}

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Journal Article:

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DOI: 10.1021/acscentsci.7b00607

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Cited by: 57 works

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Figures / Tables:

Figure 1: Syntheses of complexes 1^(II)−6^(II). The oxidation state of the cobalt center in each complex is indicated by the superscript.

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Works referencing / citing this record:

CCDC 1590218: Experimental Crystal Structure Determination
dataset, January 2018

Chapovetsky, Alon; Welborn, Matthew; Luna, John M.
Cambridge Crystallographic Data Centre
DOI: 10.5517/ccdc.csd.cc1qcrc6

CCDC 1590219: Experimental Crystal Structure Determination
dataset, January 2018

Chapovetsky, Alon; Welborn, Matthew; Luna, John M.
Cambridge Crystallographic Data Centre
DOI: 10.5517/ccdc.csd.cc1qcrd7

CCDC 1590220: Experimental Crystal Structure Determination
dataset, January 2018

Chapovetsky, Alon; Welborn, Matthew; Luna, John M.
Cambridge Crystallographic Data Centre
DOI: 10.5517/ccdc.csd.cc1qcrf8

CCDC 1590221: Experimental Crystal Structure Determination
dataset, January 2018

Chapovetsky, Alon; Welborn, Matthew; Luna, John M.
Cambridge Crystallographic Data Centre
DOI: 10.5517/ccdc.csd.cc1qcrg9

Second-Sphere Biomimetic Multipoint Hydrogen-Bonding Patterns to Boost CO ₂ Reduction of Iron Porphyrins
journal, February 2019

Gotico, Philipp; Boitrel, Bernard; Guillot, Régis
Angewandte Chemie International Edition, Vol. 58, Issue 14
DOI: 10.1002/anie.201814339

Metallo-supramolecular assembly of protic pincer-type complexes: encapsulation of dinitrogen and carbon disulfide into a multiproton-responsive diruthenium cage
journal, January 2019

Toda, Tatsuro; Suzuki, Satoshi; Kuwata, Shigeki
Chemical Communications, Vol. 55, Issue 8
DOI: 10.1039/c8cc08384c

A 2,2′-bipyridine-containing covalent organic framework bearing rhenium( i ) tricarbonyl moieties for CO ₂ reduction
journal, January 2018

Popov, Damir A.; Luna, John M.; Orchanian, Nicholas M.
Dalton Transactions, Vol. 47, Issue 48
DOI: 10.1039/c8dt00125a

Reduction of CO ₂ by a masked two-coordinate cobalt( i ) complex and characterization of a proposed oxodicobalt( ii ) intermediate
journal, January 2019

Roy, Lisa; Al-Afyouni, Malik H.; DeRosha, Daniel E.
Chemical Science, Vol. 10, Issue 3
DOI: 10.1039/c8sc02599a

Evaluation of attractive interactions in the second coordination sphere of iron complexes containing pendant amines
journal, January 2019

Liao, Qian; Liu, Tianbiao; Johnson, Samantha I.
Dalton Transactions, Vol. 48, Issue 15
DOI: 10.1039/c9dt00708c

Elucidating the origins of enhanced CO ₂ reduction in manganese electrocatalysts bearing pendant hydrogen-bond donors
journal, January 2019

Tignor, Steven E.; Shaw, Travis W.; Bocarsly, Andrew B.
Dalton Transactions, Vol. 48, Issue 33
DOI: 10.1039/c9dt02060h

Rhenium bipyridine catalysts with hydrogen bonding pendant amines for CO ₂ reduction
journal, January 2019

Hellman, Ashley N.; Haiges, Ralf; Marinescu, Smaranda C.
Dalton Transactions, Vol. 48, Issue 38
DOI: 10.1039/c9dt02689d

Structural features of molecular electrocatalysts in multi-electron redox processes for renewable energy – recent advances
journal, January 2019

Das, Biswanath; Thapper, Anders; Ott, Sascha
Sustainable Energy & Fuels, Vol. 3, Issue 9
DOI: 10.1039/c9se00280d

Second-Sphere Biomimetic Multipoint Hydrogen-Bonding Patterns to Boost CO ₂ Reduction of Iron Porphyrins
journal, February 2019

Gotico, Philipp; Boitrel, Bernard; Guillot, Régis
Angewandte Chemie International Edition, Vol. 58, Issue 14
DOI: 10.1002/anie.201814339

Metallo-supramolecular assembly of protic pincer-type complexes: encapsulation of dinitrogen and carbon disulfide into a multiproton-responsive diruthenium cage
journal, January 2019

Toda, Tatsuro; Suzuki, Satoshi; Kuwata, Shigeki
Chemical Communications, Vol. 55, Issue 8
DOI: 10.1039/c8cc08384c

A 2,2′-bipyridine-containing covalent organic framework bearing rhenium( i ) tricarbonyl moieties for CO ₂ reduction
journal, January 2018

Popov, Damir A.; Luna, John M.; Orchanian, Nicholas M.
Dalton Transactions, Vol. 47, Issue 48
DOI: 10.1039/c8dt00125a

Reduction of CO ₂ by a masked two-coordinate cobalt( i ) complex and characterization of a proposed oxodicobalt( ii ) intermediate
journal, January 2019

Roy, Lisa; Al-Afyouni, Malik H.; DeRosha, Daniel E.
Chemical Science, Vol. 10, Issue 3
DOI: 10.1039/c8sc02599a

Evaluation of attractive interactions in the second coordination sphere of iron complexes containing pendant amines
journal, January 2019

Liao, Qian; Liu, Tianbiao; Johnson, Samantha I.
Dalton Transactions, Vol. 48, Issue 15
DOI: 10.1039/c9dt00708c

Elucidating the origins of enhanced CO ₂ reduction in manganese electrocatalysts bearing pendant hydrogen-bond donors
journal, January 2019

Tignor, Steven E.; Shaw, Travis W.; Bocarsly, Andrew B.
Dalton Transactions, Vol. 48, Issue 33
DOI: 10.1039/c9dt02060h

Rhenium bipyridine catalysts with hydrogen bonding pendant amines for CO ₂ reduction
journal, January 2019

Hellman, Ashley N.; Haiges, Ralf; Marinescu, Smaranda C.
Dalton Transactions, Vol. 48, Issue 38
DOI: 10.1039/c9dt02689d

Structural features of molecular electrocatalysts in multi-electron redox processes for renewable energy – recent advances
journal, January 2019

Das, Biswanath; Thapper, Anders; Ott, Sascha
Sustainable Energy & Fuels, Vol. 3, Issue 9
DOI: 10.1039/c9se00280d

Recent Trends, Benchmarking, and Challenges of Electrochemical Reduction of CO ₂ by Molecular Catalysts
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Elouarzaki, Kamal; Kannan, Vishvak; Jose, Vishal
Advanced Energy Materials, Vol. 9, Issue 24
DOI: 10.1002/aenm.201900090

Second‐Sphere Biomimetic Multipoint Hydrogen‐Bonding Patterns to Boost CO ₂ Reduction of Iron Porphyrins
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Gotico, Philipp; Boitrel, Bernard; Guillot, Régis
Angewandte Chemie, Vol. 131, Issue 14
DOI: 10.1002/ange.201814339

Proton Relays in Molecular Catalysis of Electrochemical Reactions: Origin and Limitations of the Boosting Effect
journal, February 2019

Savéant, Jean‐Michel
Angewandte Chemie International Edition, Vol. 58, Issue 7
DOI: 10.1002/anie.201812375

Electrocatalytic CO ₂ Reduction with a Half‐Sandwich Cobalt Catalyst: Selectivity towards CO
journal, February 2020

Kumar Pandey, Indresh; Kumar, Abhishek; Choudhury, Joyanta
Chemistry – An Asian Journal, Vol. 15, Issue 6
DOI: 10.1002/asia.201901805

MOF/polymer composite synthesized using a double solvent method offers enhanced water and CO ₂ adsorption properties
journal, January 2018

Peng, Li; Yang, Shuliang; Sun, Daniel T.
Chemical Communications, Vol. 54, Issue 75
DOI: 10.1039/c8cc05428b

Mechanisms of catalytic reduction of CO 2 with heme and nonheme metal complexes
journal, January 2018

Fukuzumi, Shunichi; Lee, Yong-Min; Ahn, Hyun S.
Chemical Science, Vol. 9, Issue 28
DOI: 10.1039/c8sc02220h

A rational design of manganese electrocatalysts for Lewis acid-assisted carbon dioxide reduction
journal, January 2019

Wang, Xiaoli; Ma, Haiyan; Meng, Caiyun
Physical Chemistry Chemical Physics, Vol. 21, Issue 17
DOI: 10.1039/c9cp00514e

The good, the neutral, and the positive: buffer identity impacts CO ₂ reduction activity by nickel( ii ) cyclam
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Schneider, Camille R.; Lewis, Luke C.; Shafaat, Hannah S.
Dalton Transactions, Vol. 48, Issue 42
DOI: 10.1039/c9dt03114f

Metal vs. ligand protonation and the alleged proton-shuttling role of the azadithiolate ligand in catalytic H ₂ formation with FeFe hydrogenase model complexes
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Chemical Science, Vol. 10, Issue 21
DOI: 10.1039/c9sc00876d

From non-innocent to guilty: on the role of redox-active ligands in the electro-assisted reduction of CO ₂ mediated by a cobalt( ii )-polypyridyl complex
journal, January 2020

Queyriaux, N.; Abel, K.; Fize, J.
Sustainable Energy & Fuels, Vol. 4, Issue 7
DOI: 10.1039/d0se00570c

Even-handed subsystem selection in projection-based embedding
journal, October 2018

Welborn, Matthew; Manby, Frederick R.; Miller, Thomas F.
The Journal of Chemical Physics, Vol. 149, Issue 14
DOI: 10.1063/1.5050533

Analytical gradients for projection-based wavefunction-in-DFT embedding
journal, August 2019

Lee, Sebastian J. R.; Ding, Feizhi; Manby, Frederick R.
The Journal of Chemical Physics, Vol. 151, Issue 6
DOI: 10.1063/1.5109882

Figures / Tables found in this record:

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Title: Pendant Hydrogen-Bond Donors in Cobalt Catalysts Independently Enhance CO2 Reduction

Abstract

Citation Formats

Figures / Tables:

CCDC 1590218: Experimental Crystal Structure Determination dataset, January 2018

CCDC 1590219: Experimental Crystal Structure Determination dataset, January 2018

CCDC 1590220: Experimental Crystal Structure Determination dataset, January 2018

CCDC 1590221: Experimental Crystal Structure Determination dataset, January 2018

Second-Sphere Biomimetic Multipoint Hydrogen-Bonding Patterns to Boost CO 2 Reduction of Iron Porphyrins journal, February 2019

Metallo-supramolecular assembly of protic pincer-type complexes: encapsulation of dinitrogen and carbon disulfide into a multiproton-responsive diruthenium cage journal, January 2019

A 2,2′-bipyridine-containing covalent organic framework bearing rhenium( i ) tricarbonyl moieties for CO 2 reduction journal, January 2018

Reduction of CO 2 by a masked two-coordinate cobalt( i ) complex and characterization of a proposed oxodicobalt( ii ) intermediate journal, January 2019

Evaluation of attractive interactions in the second coordination sphere of iron complexes containing pendant amines journal, January 2019

Elucidating the origins of enhanced CO 2 reduction in manganese electrocatalysts bearing pendant hydrogen-bond donors journal, January 2019

Rhenium bipyridine catalysts with hydrogen bonding pendant amines for CO 2 reduction journal, January 2019

Structural features of molecular electrocatalysts in multi-electron redox processes for renewable energy – recent advances journal, January 2019

Second-Sphere Biomimetic Multipoint Hydrogen-Bonding Patterns to Boost CO 2 Reduction of Iron Porphyrins journal, February 2019

Metallo-supramolecular assembly of protic pincer-type complexes: encapsulation of dinitrogen and carbon disulfide into a multiproton-responsive diruthenium cage journal, January 2019

A 2,2′-bipyridine-containing covalent organic framework bearing rhenium( i ) tricarbonyl moieties for CO 2 reduction journal, January 2018

Reduction of CO 2 by a masked two-coordinate cobalt( i ) complex and characterization of a proposed oxodicobalt( ii ) intermediate journal, January 2019

Evaluation of attractive interactions in the second coordination sphere of iron complexes containing pendant amines journal, January 2019

Elucidating the origins of enhanced CO 2 reduction in manganese electrocatalysts bearing pendant hydrogen-bond donors journal, January 2019

Rhenium bipyridine catalysts with hydrogen bonding pendant amines for CO 2 reduction journal, January 2019

Structural features of molecular electrocatalysts in multi-electron redox processes for renewable energy – recent advances journal, January 2019

Recent Trends, Benchmarking, and Challenges of Electrochemical Reduction of CO 2 by Molecular Catalysts journal, May 2019

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Title: Pendant Hydrogen-Bond Donors in Cobalt Catalysts Independently Enhance CO₂ Reduction

CCDC 1590218: Experimental Crystal Structure Determination
dataset, January 2018

CCDC 1590219: Experimental Crystal Structure Determination
dataset, January 2018

CCDC 1590220: Experimental Crystal Structure Determination
dataset, January 2018

CCDC 1590221: Experimental Crystal Structure Determination
dataset, January 2018

Second-Sphere Biomimetic Multipoint Hydrogen-Bonding Patterns to Boost CO ₂ Reduction of Iron Porphyrins
journal, February 2019

Metallo-supramolecular assembly of protic pincer-type complexes: encapsulation of dinitrogen and carbon disulfide into a multiproton-responsive diruthenium cage
journal, January 2019

A 2,2′-bipyridine-containing covalent organic framework bearing rhenium( i ) tricarbonyl moieties for CO ₂ reduction
journal, January 2018

Reduction of CO ₂ by a masked two-coordinate cobalt( i ) complex and characterization of a proposed oxodicobalt( ii ) intermediate
journal, January 2019

Evaluation of attractive interactions in the second coordination sphere of iron complexes containing pendant amines
journal, January 2019

Elucidating the origins of enhanced CO ₂ reduction in manganese electrocatalysts bearing pendant hydrogen-bond donors
journal, January 2019

Rhenium bipyridine catalysts with hydrogen bonding pendant amines for CO ₂ reduction
journal, January 2019

Structural features of molecular electrocatalysts in multi-electron redox processes for renewable energy – recent advances
journal, January 2019

Second-Sphere Biomimetic Multipoint Hydrogen-Bonding Patterns to Boost CO ₂ Reduction of Iron Porphyrins
journal, February 2019

Metallo-supramolecular assembly of protic pincer-type complexes: encapsulation of dinitrogen and carbon disulfide into a multiproton-responsive diruthenium cage
journal, January 2019

A 2,2′-bipyridine-containing covalent organic framework bearing rhenium( i ) tricarbonyl moieties for CO ₂ reduction
journal, January 2018

Reduction of CO ₂ by a masked two-coordinate cobalt( i ) complex and characterization of a proposed oxodicobalt( ii ) intermediate
journal, January 2019

Evaluation of attractive interactions in the second coordination sphere of iron complexes containing pendant amines
journal, January 2019

Elucidating the origins of enhanced CO ₂ reduction in manganese electrocatalysts bearing pendant hydrogen-bond donors
journal, January 2019

Rhenium bipyridine catalysts with hydrogen bonding pendant amines for CO ₂ reduction
journal, January 2019

Structural features of molecular electrocatalysts in multi-electron redox processes for renewable energy – recent advances
journal, January 2019

Recent Trends, Benchmarking, and Challenges of Electrochemical Reduction of CO ₂ by Molecular Catalysts
journal, May 2019

Second‐Sphere Biomimetic Multipoint Hydrogen‐Bonding Patterns to Boost CO ₂ Reduction of Iron Porphyrins
journal, February 2019

Proton Relays in Molecular Catalysis of Electrochemical Reactions: Origin and Limitations of the Boosting Effect
journal, February 2019

Electrocatalytic CO ₂ Reduction with a Half‐Sandwich Cobalt Catalyst: Selectivity towards CO
journal, February 2020

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journal, January 2018

Mechanisms of catalytic reduction of CO 2 with heme and nonheme metal complexes
journal, January 2018

A rational design of manganese electrocatalysts for Lewis acid-assisted carbon dioxide reduction
journal, January 2019

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journal, January 2019

Metal vs. ligand protonation and the alleged proton-shuttling role of the azadithiolate ligand in catalytic H ₂ formation with FeFe hydrogenase model complexes
journal, January 2019

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journal, August 2019