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Faraday discussions, ISSN 1359-6640, 12/2016, Volume 195, pp. 619 - 636
... and H 2 formation on Pt(111) Javed Hussain, a Hannes J ´ onsson ab and Egill Sk ´ ulason * a Received 2nd May 2016, Accepted 9th June 2016 DOI: 10.1039/c6fd00114a... 
Methane | Electrodes | Reduction | Electrocatalysts | Carbon dioxide | Mathematical models | Formations | Activation energy
Journal Article
Journal of physical chemistry. C, ISSN 1932-7447, 03/2017, Volume 121, Issue 11, pp. 6141 - 6151
Here we present comprehensive results of theoretical analyses conducted with density functional theory on the (110) texture orientations of the zincblende... 
Physical Sciences | Chemistry | Materials Science | Nanoscience & Nanotechnology | Technology | Materials Science, Multidisciplinary | Science & Technology - Other Topics | Chemistry, Physical | Science & Technology
Journal Article
Journal of physical chemistry. C, ISSN 1932-7447, 11/2017, Volume 121, Issue 43, pp. 24036 - 24045
Density functional theory (DFT) calculations are used in this study to screen for stable and active catalyst material among transition-metal nitrides (TMNs)... 
Physical Sciences | Chemistry | Materials Science | Nanoscience & Nanotechnology | Technology | Materials Science, Multidisciplinary | Science & Technology - Other Topics | Chemistry, Physical | Science & Technology
Journal Article
ACS catalysis, ISSN 2155-5435, 06/2018, Volume 8, Issue 6, pp. 5240 - 5249
CO2 can be reduced electrochemically to form valuable chemicals such as hydrocarbons and alcohols using copper electrodes, whereas the other metal electrodes... 
selectivity | reduction reaction | density functional theory calculations | reaction mechanism | electrochemical CO | electrocatalysis | Physical Sciences | Chemistry | Chemistry, Physical | Science & Technology
Journal Article
Physical chemistry chemical physics : PCCP, ISSN 1463-9084, 2013, Volume 15, Issue 17, pp. 6323 - 6332
...PCCP PAPER Hydrogen adsorption and desorption at the Pt(110)-(1null 2) surface: experimental and theoretical study Sigrı ´ dur Gudmundsdo ´ttir, a Egill Sku... 
Physical Sciences | Chemistry | Physics, Atomic, Molecular & Chemical | Chemistry, Physical | Physics | Science & Technology | Platinum | Binding energy | Surface chemistry | Desorption | Nanostructure | Spectra | Ridges | Binding sites
Journal Article
Catalysis today, ISSN 0920-5861, 05/2017, Volume 286, pp. 69 - 77
[Display omitted] •The Mars-van Krevelen mechanism is the most favourable reaction mechanism for NER.•Adsorption of N2 admolecules on the clean surface of TMNs... 
Mars-van Krevelen mechanism | Electrochemical ammonia formation | Reaction mechanisms | DFT calculations | Nitrogen activation | Transition metal nitrides | Engineering | Physical Sciences | Engineering, Chemical | Chemistry | Technology | Chemistry, Applied | Chemistry, Physical | Science & Technology | Transition metal compounds | Ammonia | Nitrides | Adsorption | Hydrogen
Journal Article
Catalysis today, ISSN 0920-5861, 05/2017, Volume 286, pp. 78 - 84
[Display omitted] •Catalyzing nitrogen activation to ammonia electrochemically at ambient conditions.•Regeneration of Niobium nitride and endurance of the... 
Mars-van Krevelen mechanism | Electrochemical ammonia synthesis | DFT calculations | Nitrogen activation | Transition metal nitrides | Engineering | Physical Sciences | Engineering, Chemical | Chemistry | Technology | Chemistry, Applied | Chemistry, Physical | Science & Technology | Transition metal compounds | Ammonia | Mars (Planet) | Nitrides | Adsorption | Hydrogen | Analysis | Nitrogen
Journal Article
Journal of physical chemistry. C, ISSN 1932-7447, 10/2010, Volume 114, Issue 42, pp. 18182 - 18197
Density functional theory calculations have been performed for the three elementary steps−Tafel, Heyrovsky, and Volmer−involved in the hydrogen oxidation... 
C: Surfaces, Interfaces, Catalysis | Physical Sciences | Chemistry | Materials Science | Nanoscience & Nanotechnology | Technology | Materials Science, Multidisciplinary | Science & Technology - Other Topics | Chemistry, Physical | Science & Technology
Journal Article
ACS catalysis, ISSN 2155-5435, 02/2016, Volume 6, Issue 2, pp. 635 - 646
A rapid and facile reduction of nitrogen to achieve sustainable and energy-efficient production of ammonia is critical to its use as a hydrogen storage medium,... 
electroreduction of nitrogen to ammonia | density functional theory calculations | electrocatalysis | electrochemical synthesis of ammonia | transition metal nitride catalysts
Journal Article
Journal of physical chemistry. C, ISSN 1932-7447, 11/2015, Volume 119, Issue 47, pp. 26554 - 26559
Quantum chemical calculations have been used to investigate the rate constant and mechanism of ammonia synthesis on a stepped ruthenium surface at typical... 
Physical Sciences | Chemistry | Materials Science | Nanoscience & Nanotechnology | Technology | Materials Science, Multidisciplinary | Science & Technology - Other Topics | Chemistry, Physical | Science & Technology
Journal Article
ACS catalysis, ISSN 2155-5435, 12/2015, Volume 6, Issue 2, pp. 635 - 646
A rapid and facile reduction of nitrogen to achieve sustainable and energy-efficient production of ammonia is critical to its use as a hydrogen storage medium,... 
Physical Sciences | Chemistry | Chemistry, Physical | Science & Technology
Journal Article
Journal of physical chemistry. C, ISSN 1932-7447, 05/2018, Volume 122, Issue 18, pp. 10078 - 10087
Density functional theory calculations were used to explore reactivity trends of the electrochemical CO2 reduction reaction (CO2RR) toward methanol, methane,... 
Physical Sciences | Chemistry | Materials Science | Nanoscience & Nanotechnology | Technology | Materials Science, Multidisciplinary | Science & Technology - Other Topics | Chemistry, Physical | Science & Technology
Journal Article
Journal of physical chemistry. C, ISSN 1932-7447, 08/2020, Volume 124, Issue 31, pp. 17015 - 17026
Periodic density functional theory calculations are used to elucidate the mechanism of the hydrogen evolution reaction on the Mo edge of graphene- and... 
C: Surfaces, Interfaces, Porous Materials, and Catalysis | Physical Sciences | Chemistry | Materials Science | Nanoscience & Nanotechnology | Technology | Materials Science, Multidisciplinary | Science & Technology - Other Topics | Chemistry, Physical | Science & Technology
Journal Article
Physical chemistry chemical physics : PCCP, ISSN 1463-9084, 2012, Volume 14, Issue 3, pp. 1235 - 1245
Theoretical studies of the possibility of forming ammonia electrochemically at ambient temperature and pressure are presented. Density functional theory... 
Physical Sciences | Chemistry | Physics, Atomic, Molecular & Chemical | Chemistry, Physical | Physics | Science & Technology
Journal Article