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Dive into the research topics where Younes Abghoui is active.

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Featured researches published by Younes Abghoui.


international conference on conceptual structures | 2015

Transition Metal Nitride Catalysts for Electrochemical Reduction of Nitrogen to Ammonia at Ambient Conditions

Younes Abghoui; Egill Skúlasson

Computational screening for catalysts that are stable, active and selective towards electrochemical reduction of nitrogen to ammonia at room temperature and ambient pressure is presented from a range of transition metal nitride surfaces. Density functional theory (DFT) calculations are used to study the thermochemistry of cathode reaction so as to construct the free energy profile and to predict the required onset potential via the Mars-van Krevelen mechanism. Stability of the surface vacancy as well as the poisoning possibility of these catalysts under operating conditions are also investigated towards catalyst engineering for sustainable ammonia formation. The most promising candidates turned out to be the (100) facets of rocksalt structure of VN, CrN, NbN and ZrN that should be able to form ammonia at -0.51V, -0.76V, -0.65V and -0.76V vs. SHE, respectively. Another interesting result of the current work is that for the introduced nitride candidates, hydrogen evolution is no longer the competing reaction; thus, high formation yield of ammonia is expected at low onset potentials.


Physical Chemistry Chemical Physics | 2015

Enabling electrochemical reduction of nitrogen to ammonia at ambient conditions through rational catalyst design

Younes Abghoui; Anna L. Garden; Valtýr Freyr Hlynsson; Snædís Björgvinsdóttir; Hrefna Ólafsdóttir; Egill Skúlason


ACS Catalysis | 2016

Electroreduction of N2 to Ammonia at Ambient Conditions on Mononitrides of Zr, Nb, Cr, and V: A DFT Guide for Experiments

Younes Abghoui; Anna L. Garden; Jakob Geelmuyden Howalt; Tejs Vegge; Egill Skúlason


Catalysis Today | 2017

Onset potentials for different reaction mechanisms of nitrogen activation to ammonia on transition metal nitride electro-catalysts

Younes Abghoui; Egill Skúlason


Catalysis Today | 2017

Electrochemical synthesis of ammonia via Mars-van Krevelen mechanism on the (111) facets of group III–VII transition metal mononitrides

Younes Abghoui; Egill Skúlason


Journal of Physical Chemistry C | 2017

Hydrogen Evolution Reaction Catalyzed by Transition-Metal Nitrides

Younes Abghoui; Egill Skúlason


Journal of Physical Chemistry C | 2017

Computational Predictions of Catalytic Activity of Zincblende (110) Surfaces of Metal Nitrides for Electrochemical Ammonia Synthesis

Younes Abghoui; Egill Skúlason


ACS Sustainable Chemistry & Engineering | 2017

Computational Screening of Rutile Oxides for Electrochemical Ammonia Formation

Árni B. Höskuldsson; Younes Abghoui; Anna B. Gunnarsdóttir; Egill Skúlason


ACS energy letters | 2018

Electroreduction of CO on Polycrystalline Copper at Low Overpotentials

Erlend Bertheussen; Thomas Vagn Hogg; Younes Abghoui; Albert K. Engstfeld; Ib Chorkendorff; Ifan E. L. Stephens


Journal of Physical Chemistry C | 2018

Trends of Electrochemical CO2 Reduction Reaction on Transition Metal Oxide Catalysts

Ebrahim Tayyebi; Javed Hussain; Younes Abghoui; Egill Skúlason

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Albert K. Engstfeld

Technical University of Denmark

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Erlend Bertheussen

Technical University of Denmark

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