A pyridinic Fe-N4 macrocycle models the active sites in Fe/N-doped carbon electrocatalysts

Autor: Travis Marshall-Roth, Nicole J. Libretto, Alexandra T. Wrobel, Kevin J. Anderton, Michael L. Pegis, Nathan D. Ricke, Troy Van Voorhis, Jeffrey T. Miller, Yogesh Surendranath

Publikováno v: Nature Communications, Vol 11, Iss 1, Pp 1-14 (2020)

Iron- and nitrogen-doped carbon materials are effective catalysts for the oxygen reduction reaction whose active sites are poorly understood. Here, the authors establish a new pyridinic iron macrocycle complex as a more effective active site model re

Externí odkaz: https://doaj.org/article/e7cf7521fe6a454eb9fbe446d9fa8a5f

A pyridinic Fe-N4 macrocycle models the active sites in Fe/N-doped carbon electrocatalysts

Autor: Nathan D. Ricke, Michael L. Pegis, Troy Van Voorhis, Jeffrey T. Miller, Yogesh Surendranath, Alexandra T. Wrobel, Travis Marshall-Roth, Nicole J. Libretto, Kevin J. Anderton

Publikováno v: Nature Communications, Vol 11, Iss 1, Pp 1-14 (2020)
Nature Communications

Iron- and nitrogen-doped carbon (Fe-N-C) materials are leading candidates to replace platinum catalysts for the oxygen reduction reaction (ORR) in fuel cells; however, their active site structures remain poorly understood. A leading postulate is that

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6bb6b6d3fdb003d0b334fa518caaff23
https://doaj.org/article/e7cf7521fe6a454eb9fbe446d9fa8a5f

A Pyridinic Fe-N4 Macrocycle Effectively Models the Active Sites in Fe/N-Doped Carbon Electrocatalysts

Autor: Yogesh Surendranath, Jeffery T. Miller, Nicole J. Libretto, Travis Marshall-Roth, Alexandra T. Wrobel, Van Voorhis T, Kevin J. Anderton, Nathan D. Ricke

Iron- and nitrogen-doped carbon (Fe-N-C) materials are leading candidates to replace platinum in fuel cells, but their active site structures are poorly understood. A leading postulate is that iron active sites in this class of materials exist in an

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::af3ffd93bd16be4b4b328e9b8f353beb
https://doi.org/10.26434/chemrxiv.10008545.v2

Mechanistic Evidence for Ligand-Centered Electrocatalytic Oxygen Reduction with the Conductive MOF Ni3(hexaiminotriphenylene)2

Autor: Elise M. Miner, Ernest Pastor, Nathan D. Ricke, Sheraz Gul, Mircea Dincă, Troy Van Voorhis, Vittal K. Yachandra, Junko Yano

Publikováno v: Miner, EM; Gul, S; Ricke, ND; Pastor, E; Yano, J; Yachandra, VK; et al.(2017). Mechanistic Evidence for Ligand-Centered Electrocatalytic Oxygen Reduction with the Conductive MOF Ni3(hexaiminotriphenylene)2. ACS Catalysis, 7(11), 7726-7731. doi: 10.1021/acscatal.7b02647. Lawrence Berkeley National Laboratory: Retrieved from: http://www.escholarship.org/uc/item/8fr4t6mt

© 2017 American Chemical Society. Establishing catalytic structure-function relationships introduces the ability to optimize the catalyst structure for enhanced activity, selectivity, and durability against reaction conditions and prolonged catalysi

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e9e75b1ed7ed2e243261c420b2a0f571
https://doi.org/10.1021/acscatal.7b02647

Performance of Bootstrap Embedding for long-range interactions and 2D systems

Autor: Matthew Welborn, Nathan D. Ricke, Hong-Zhou Ye, Troy Van Voorhis

Publikováno v: Prof. Van Voorhis via Erja Kajosalo

Fragment embedding approaches offer the possibility of accurate description of strongly correlated systems with low-scaling computational expense. In particular, wave function embedding approaches have demonstrated the ability to subdivide systems ac

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5441e4a9d7066fcb40c34e8768b9f111
https://doi.org/10.1080/00268976.2017.1290839