Zobrazeno 1 - 8
of 8
pro vyhledávání: '"Rasmus K. B. Karlsson"'
Adsorption on transition metal surfaces: Transferability and accuracy of DFT using the ADS41 dataset
Autor:
Johannes Voss, Thomas Bligaard, Shaama Mallikarjun Sharada, Yasheng Maimaiti, Rasmus K. B. Karlsson
Publikováno v:
Physical Review B. 100
We present a benchmarking study of adsorption energies on transition metal surfaces computed with select functionals across different density functional theory codes. In addition to gradient corrected functionals, we evaluate the accuracies of repres
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::08f35c11b82654ada0d6f46b95455a4f
https://doi.org/10.1103/physrevb.100.035439
https://doi.org/10.1103/physrevb.100.035439
Publikováno v:
The Journal of Physical Chemistry C. 120:7094-7102
A comprehensive theoretical study of the X-ray photoelectron shifts for RuO2 during hydrogen evolution has been performed. The shifts have been calculated using first-principles density functional theory and are compared with previous theoretical and
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ebfb7b63f178b6041bebaad8f92838e6
https://doi.org/10.1021/acs.jpcc.5b11696
https://doi.org/10.1021/acs.jpcc.5b11696
Autor:
Ann Cornell, Rasmus K. B. Karlsson
Publikováno v:
Chemical Reviews. 116:2982-3028
Chlorine gas and sodium chlorate are two base chemicals produced through electrolysis of sodium chloride brine which find uses in many areas of industrial chemistry. Although the industrial production of these chemicals started over 100 years ago, th
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c3b6c14ca9ba595063fba51b291b6939
https://doi.org/10.1021/acs.chemrev.5b00389
https://doi.org/10.1021/acs.chemrev.5b00389
Publikováno v:
Electrochimica Acta. 180:514-527
To rationally control the catalytic properties of heterogeneous catalysts is the goal in heterogeneous (electro)catalysis research. Recent developments of theoretical methods based on density functional theory have enabled computational screening of
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::71c4dde45cd3329febf6bfa7a177ecd3
https://doi.org/10.1016/j.electacta.2015.08.101
https://doi.org/10.1016/j.electacta.2015.08.101
Publikováno v:
Industrial & Engineering Chemistry Research. 54:3767-3774
Hypochlorite decomposition has been investigated by the combined measurement of aqueous concentrations of total hypochlorite, chlorate, and chloride, as well as that of evolved oxygen. In all exper ...
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::bc8ab43340aa4c312da3dd62f0aaadbd
https://doi.org/10.1021/ie504890a
https://doi.org/10.1021/ie504890a
Autor:
Rasmus K. B. Karlsson, Jesse D. Benck, Charlie Tsai, Thomas F. Jaramillo, Sarp Kaya, Lars G. M. Pettersson, Hirohito Ogasawara, Anders Nilsson, Jens K. Nørskov, Hernan Sanchez Casalongue, May Ling Ng, Frank Abild-Pedersen
Publikováno v:
The Journal of Physical Chemistry C. 118:29252-29259
Molybdenum sulfide structures, particularly amorphous MoS3 nanoparticles, are promising materials in the search for cost-effective and scalable water-splitting catalysts. Ex situ observations show that the nanoparticles exhibit a composition change f
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::5334292c4dcb2396bce7e748913a7b04
https://doi.org/10.1021/jp505394e
https://doi.org/10.1021/jp505394e
Autor:
Lars G. M. Pettersson, Ann Cornell, Rasmus K. B. Karlsson, Thomas Bligaard, Heine Anton Hansen
Publikováno v:
Electrochimica Acta. 146:733-740
The electrocatalytic properties of the (1 1 0) surface of Ru-doped TiO2, Ti-doped RuO2 and the industrially important Dimensionally Stable Anode (DSA) composition Ru0.3Ti0.7O2 have been examined using density functional theory. It is found that the o
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::2a9c348100561a3ce530764ca5cdf769
https://doi.org/10.1016/j.electacta.2014.09.056
https://doi.org/10.1016/j.electacta.2014.09.056
Autor:
Ann Cornell, Rasmus K. B. Karlsson, Sten Eriksson, Håkan Olin, Seikh Mohammad Habibur Rahman, Joakim Bäckström, Christine Hummelgård
The physical and electrochemical properties of ternary oxides Ti0.7Ru0.3-xCoxO2 (x = 0.093 and x = 0) have been investigated and compared. Samples of three different thicknesses were prepared by spin-coating onto polished titanium to achieve uniform
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5a2881731d6eb1b94e00280be7db813f
http://urn.kb.se/resolve?urn=urn:nbn:se:miun:diva-17211
http://urn.kb.se/resolve?urn=urn:nbn:se:miun:diva-17211
