Improved Electrocatalytic Selectivity and Activity for Ammonia Synthesis on Diporphyrin Catalysts

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Standard

Improved Electrocatalytic Selectivity and Activity for Ammonia Synthesis on Diporphyrin Catalysts. / Wan, Hao; Bagger, Alexander; Rossmeisl, Jan.

I: Journal of Physical Chemistry C, Bind 126, Nr. 39, 2022, s. 16636–16642.

Publikation: Bidrag til tidsskrift › Tidsskriftartikel › Forskning › fagfællebedømt

Harvard

Wan, H, Bagger, A & Rossmeisl, J 2022, 'Improved Electrocatalytic Selectivity and Activity for Ammonia Synthesis on Diporphyrin Catalysts', Journal of Physical Chemistry C, bind 126, nr. 39, s. 16636–16642. https://doi.org/10.1021/acs.jpcc.2c05646

APA

Wan, H., Bagger, A., & Rossmeisl, J. (2022). Improved Electrocatalytic Selectivity and Activity for Ammonia Synthesis on Diporphyrin Catalysts. Journal of Physical Chemistry C, 126(39), 16636–16642. https://doi.org/10.1021/acs.jpcc.2c05646

Vancouver

Wan H, Bagger A, Rossmeisl J. Improved Electrocatalytic Selectivity and Activity for Ammonia Synthesis on Diporphyrin Catalysts. Journal of Physical Chemistry C. 2022;126(39):16636–16642. https://doi.org/10.1021/acs.jpcc.2c05646

Author

Wan, Hao ; Bagger, Alexander ; Rossmeisl, Jan. / Improved Electrocatalytic Selectivity and Activity for Ammonia Synthesis on Diporphyrin Catalysts. I: Journal of Physical Chemistry C. 2022 ; Bind 126, Nr. 39. s. 16636–16642.

Bibtex

@article{46aeb288c2304d39a67d3ef466caf2b9,
title = "Improved Electrocatalytic Selectivity and Activity for Ammonia Synthesis on Diporphyrin Catalysts",
abstract = "The electrocatalytic nitrogen reduction reaction (NRR) under mild conditions is one of the most essential challenges in chemistry. Catalysts for electrochemical NRR play a crucial role in realizing this NH3 synthesis. In this work, we use density functional theory simulations to investigate the electro-catalytic NRR selectivity and activity on dual-atom catalysts, especially diporphyrins. We classify catalysts on the basis of adsorption of *N2 versus *H. Our results demonstrate the possibility of diporphyrins to bind and reduce N2 without producing H2 under ambient conditions, promoting high selectivity toward NH3 formation. This is due to chelating adsorption of N2, where N2 sits between two metal atoms, enhancing the binding of *N2. Additionally, the chelating adsorption of N2 activates N-N bond breaking and provides more favorable scaling relations on the adsorption energies of key intermediates, leading to enhanced NRR activity.",
keywords = "ELECTRONIC-STRUCTURE, NITROGEN REDUCTION, DINITROGEN",
author = "Hao Wan and Alexander Bagger and Jan Rossmeisl",
year = "2022",
doi = "10.1021/acs.jpcc.2c05646",
language = "English",
volume = "126",
pages = "16636–16642",
journal = "The Journal of Physical Chemistry Part C",
issn = "1932-7447",
publisher = "American Chemical Society",
number = "39",

}

RIS

TY - JOUR

T1 - Improved Electrocatalytic Selectivity and Activity for Ammonia Synthesis on Diporphyrin Catalysts

AU - Wan, Hao

AU - Bagger, Alexander

AU - Rossmeisl, Jan

PY - 2022

Y1 - 2022

N2 - The electrocatalytic nitrogen reduction reaction (NRR) under mild conditions is one of the most essential challenges in chemistry. Catalysts for electrochemical NRR play a crucial role in realizing this NH3 synthesis. In this work, we use density functional theory simulations to investigate the electro-catalytic NRR selectivity and activity on dual-atom catalysts, especially diporphyrins. We classify catalysts on the basis of adsorption of *N2 versus *H. Our results demonstrate the possibility of diporphyrins to bind and reduce N2 without producing H2 under ambient conditions, promoting high selectivity toward NH3 formation. This is due to chelating adsorption of N2, where N2 sits between two metal atoms, enhancing the binding of *N2. Additionally, the chelating adsorption of N2 activates N-N bond breaking and provides more favorable scaling relations on the adsorption energies of key intermediates, leading to enhanced NRR activity.

AB - The electrocatalytic nitrogen reduction reaction (NRR) under mild conditions is one of the most essential challenges in chemistry. Catalysts for electrochemical NRR play a crucial role in realizing this NH3 synthesis. In this work, we use density functional theory simulations to investigate the electro-catalytic NRR selectivity and activity on dual-atom catalysts, especially diporphyrins. We classify catalysts on the basis of adsorption of *N2 versus *H. Our results demonstrate the possibility of diporphyrins to bind and reduce N2 without producing H2 under ambient conditions, promoting high selectivity toward NH3 formation. This is due to chelating adsorption of N2, where N2 sits between two metal atoms, enhancing the binding of *N2. Additionally, the chelating adsorption of N2 activates N-N bond breaking and provides more favorable scaling relations on the adsorption energies of key intermediates, leading to enhanced NRR activity.

KW - ELECTRONIC-STRUCTURE

KW - NITROGEN REDUCTION

KW - DINITROGEN

U2 - 10.1021/acs.jpcc.2c05646

DO - 10.1021/acs.jpcc.2c05646

M3 - Journal article

VL - 126

SP - 16636

EP - 16642

JO - The Journal of Physical Chemistry Part C

JF - The Journal of Physical Chemistry Part C

SN - 1932-7447

IS - 39

ER -

ID: 322273178