Zobrazeno 1 - 10
of 73
pro vyhledávání: '"Egill Skúlason"'
Publikováno v:
Crystals, Vol 14, Iss 9, p 770 (2024)
The conversion of molecular dinitrogen into ammonia under mild conditions is a significant pursuit in chemistry due to its potential for sustainable and clean ammonia production. The electrochemical reduction of N2 offers a promising route for achiev
Externí odkaz:
https://doaj.org/article/012fa642e71248afb8ed68994ca12ac9
Autor:
Arnar Sveinbjörnsson, Anna Bergljót Gunnarsdóttir, Erin B. Creel, Camila Pía Canales, Barr Zulevi, Xiang Lyu, Charl J. Jafta, Egill Skúlason, Alexey Serov, Helga Dögg Flosadóttir
Publikováno v:
SusMat, Vol 2, Iss 4, Pp 476-486 (2022)
Abstract Ammonia (NH3) production via the electrochemical nitrogen reduction reaction (NRR) is a promising method for sustainable generation of this important chemical. Efforts are ongoing in finding an efficient, stable, and selective catalyst that
Externí odkaz:
https://doaj.org/article/24c14981810f4fb29b55ead4ed786765
Publikováno v:
Frontiers in Catalysis, Vol 2 (2023)
Following our previous report on N2 reduction reaction (NRR) on the surface of nitrides, we investigated the influence of incorporation of titanium nitride as a stable and inactive-NRR material into the structure of DFT-predicted NRR-active surfaces
Externí odkaz:
https://doaj.org/article/7fef6694a7904b7baebab4d6cd2480c6
Autor:
Emil Dražević, Egill Skúlason
Publikováno v:
iScience, Vol 23, Iss 12, Pp 101803- (2020)
Summary: We report relations between nitrogen-binding-energy descriptors obtained from experimental thermochemical data and limiting potentials from density functional theory data. We use the relations to build the largest volcano plot for nitrogen r
Externí odkaz:
https://doaj.org/article/712a6965c9cb457f956468fb6c9b169c
Autor:
Egill Skúlason, Hannes Jónsson
Publikováno v:
Advances in Physics: X, Vol 2, Iss 3, Pp 481-495 (2017)
The methodology for atomic scale calculations of electrocatalysis in order to identify mechanisms and estimate reaction rates is reviewed. These include: (1) the application of an external electrical field or potential in density functional theory ca
Externí odkaz:
https://doaj.org/article/d5f3b0bea95f419599230d3d8dc7fa4f
Publikováno v:
ACS Catalysis. 13:5491-5501
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::761200dfbf9f85fcf49c23fa8dfea65e
https://doi.org/10.1021/acscatal.3c00450
https://doi.org/10.1021/acscatal.3c00450
Autor:
Fatemeh Hanifpour, Camila P. Canales, Emil G. Fridriksson, Arnar Sveinbjörnsson, Tryggvi K. Tryggvason, Jian Yang, Connel Arthur, Sigríður Jónsdóttir, Anna L. Garden, Sveinn Ólafsson, Kristján Leósson, Líney Árnadóttir, Erik Lewin, Younes Abghoui, Árni S. Ingason, Fridrik Magnus, Helga D. Flosadóttir, Egill Skúlason
Publikováno v:
Journal of Catalysis. 413:956-967
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a87eb31c8bf1d6dc41ba47365eb0a669
https://doi.org/10.1016/j.jcat.2022.07.030
https://doi.org/10.1016/j.jcat.2022.07.030
Publikováno v:
Journal of Materials Chemistry A. 10:5998-6006
Embedding Ag single atoms onto densely arrayed Cu nanopyramids could optimize the *CO adsorption strength toward direct propanediol production via a one-step concerted *CO trimerization mechanism.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::5cff29f58bfcdf9f08a971ca9071ab86
https://doi.org/10.1039/d1ta09608g
https://doi.org/10.1039/d1ta09608g
Publikováno v:
Catalysis Science & Technology.
Density functional theory is used to study the effect of varying CO coverage on transition metal oxide surfaces on the selectivity and activity of the CO2 reduction reaction towards methanol and formic acid formation.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::73caf7a64190fb38ae5d7b2c7f0438c0
https://doi.org/10.1039/d2cy02175g
https://doi.org/10.1039/d2cy02175g
Publikováno v:
Journal of Catalysis. 404:362-370
Elucidating the elementary kinetics of nitrogen reduction on transition metal surfaces can guide the search for materials capable of efficiently catalysing electrochemical ammonia synthesis at ambient conditions. Density functional theory calculation
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e058668f2e150335432bb8e06a770942
https://doi.org/10.1016/j.jcat.2021.10.017
https://doi.org/10.1016/j.jcat.2021.10.017