rss feed

2018
 

Computational screening of doped αMnO2 catalystsfor the oxygen evolution reaction

Tripkovic, Vladimir ; Hansen, Heine Anton ; Vegge, Tejs
in: ChemSusChem (Print) (ISSN: 1864-5631), vol: 11, issue: 3, pages: 629-637, 2018

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2018     |    DOI: http://dx.doi.org/10.1002/cssc.201701659

 

Comparative DFT+U and HSE Study of the Oxygen Evolution Electrocatalysis on Perovskite Oxides

Tripkovic, Vladimir ; Hansen, Heine Anton ; García Lastra, Juan Maria ; Vegge, Tejs
in: The Journal of Physical Chemistry Part C (ISSN: 1932-7447), vol: 122, issue: 2, pages: 1135-1147, 2018

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2018     |    DOI: http://dx.doi.org/10.1021/acs.jpcc.7b07660

 

Adiabatic and Nonadiabatic Charge Transport in Li-S Batteries

Park, Haesun ; Kumar, Nitin ; Melander, Marko ; Vegge, Tejs ; García Lastra, Juan Maria ; Siegel, Donald Jason
in: Chemistry of Materials (ISSN: 0897-4756), vol: 30, issue: 3, pages: 915-928, 2018

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2018     |    DOI: http://dx.doi.org/10.1021/acs.chemmater.7b04618

 

Combinatorial selection of a two-dimensional 3d-TM-tetracyanoquinodimethane (TM-TCNQ) monolayer as a high-activity nanocatalyst for CO oxidation

Deng, Qingming ; Wu, Tiantian ; Chen, Guibin ; Hansen, Heine Anton ; Vegge, Tejs
in: Physical Chemistry Chemical Physics (ISSN: 1463-9076), vol: 20, issue: 7, pages: 5173-5179, 2018

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2018     |    DOI: http://dx.doi.org/10.1039/c7cp07988e

 

Continuous Hydrothermal Flow Synthesis of LaCrO3 in Supercritical Water and Its Application in Dual-Phase Oxygen Transport Membranes

Xu, Yu ; Pirou, Stéven ; Zielke, Philipp ; Simonsen, Søren Bredmose ; Norby, Poul ; Hendriksen, Peter Vang ; Kiebach, Wolff-Ragnar
in: Industrial and Engineering Chemistry Research (ISSN: 0888-5885), vol: 57, issue: 6, pages: 2123-2130, 2018

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2018     |    DOI: http://dx.doi.org/10.1021/acs.iecr.7b04390

 

Changing the Usual Interpretation of the Structure and Ground State of Cu2+-Layered Perovskites

Aramburu, J. A. ; García-Fernández, P. ; Mathiesen, Nicolai Rask ; García Lastra, Juan Maria ; Moreno, M.
in: Journal of Physical Chemistry C (ISSN: 1932-7447), vol: 122, issue: 9, pages: 5071-5082, 2018

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2018     |    DOI: http://dx.doi.org/10.1021/acs.jpcc.8b00608

 

DFT study of stabilization effects on N-doped graphene for ORR catalysis

Reda, Mateusz Krzysztof ; Hansen, Heine Anton ; Vegge, Tejs
in: Catalysis Today (ISSN: 0920-5861), vol: 312, pages: 118-125, 2018

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2018     |    DOI: http://dx.doi.org/10.1016/j.cattod.2018.02.015

 

Impact of Polar Edge Terminations of the Transition Metal Dichalcogenide Monolayers during Vapor Growth

Deng, Qingming ; Thi, Quoc Huy ; Zhao, Jiong ; Yun, Seok Joon ; Kim, Hyun ; Chen, Guibin ; Ly, Thuc Hue
in: The Journal of Physical Chemistry Part C (ISSN: 1932-7447), vol: 122, issue: 6, pages: 3575-3581, 2018

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2018     |    DOI: http://dx.doi.org/10.1021/acs.jpcc.7b09332

 

QM/MM Study of Static and Dynamic Energetic Disorder in the Emission Layer of an Organic Light-Emitting Diode

de Silva, Piotr ; Voorhis, Troy Van
in: The Journal of Physical Chemistry Letters (ISSN: 1948-7185), vol: 9, pages: 1329-1334, 2018

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2018     |    DOI: http://dx.doi.org/10.1021/acs.jpclett.8b00040

 

Combined DFT and DEMS investigation of the effect of dopants in secondary zinc‐air batteries

Lysgaard, Steen ; Christensen, Mathias Kjærgård ; Hansen, Heine Anton ; García Lastra, Juan Maria ; Norby, Poul ; Vegge, Tejs
in: ChemSusChem (Print) (ISSN: 1864-5631), vol: 11, issue: 12, pages: 1933-1941, 2018

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2018     |    DOI: http://dx.doi.org/10.1002/cssc.201800225