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- Campbell, Charles, et al.
(författare)
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Bridging model and real catalysts: general discussion
- 2016
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Ingår i: Faraday Discussions. - 1359-6640 .- 1364-5498. ; 188, s. 565-589
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Tidskriftsartikel (övrigt vetenskapligt/konstnärligt)abstract
- Charles Campbell opened the discussion of the paper by Hans-JoachimFreund: If you have a 3D gold particle and it spreads out to be a 2D particle whenyou adsorb CO2, it must gain energy stability. Did you estimate the energy changeof the overall process to do that?
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- Campbell, Charles, et al.
(författare)
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Catalyst design from theory to practice: general discussion
- 2016
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Ingår i: Faraday Discussions. - 1359-6640 .- 1364-5498. ; 188, s. 279-307
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Tidskriftsartikel (övrigt vetenskapligt/konstnärligt)abstract
- Hans-Joachim Freund opened the discussion of the paper by Alberto Roldan:How is the atomic hydrogen produced on the greigite surface? In the paper (DOI:10.1039/C5FD00186B) there is no comment whether you studied dissociatehydrogen adsorption.
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3. |
- Sierka, Marek, et al.
(författare)
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Oxygen adsorption on Mo(112) surface studied by ab initio genetic algorithm and experiment
- 2007
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Ingår i: Journal of Chemical Physics. - : AIP Publishing. - 0021-9606 .- 1089-7690. ; 126:23
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Tidskriftsartikel (refereegranskat)abstract
- Density functional theory in combination with genetic algorithm is applied to determine the atomic models of p(1x2) and p(1x3) surface structures observed upon oxygen adsorption on a Mo(112) surface. The authors’ simulations reveal an unusual flexibility of Mo(112) resulting in oxygen-induced reconstructions and lead to more stable structures than any suggested so far. Comparison of the stabilities of the predicted models shows that different p(1x2) and p(1x3) structures may coexist over a wide range of oxygen pressures. A pure p(1x2) structure can be obtained only in a narrow region of oxygen pressures. In contrast, a pure p(1x3) structure cannot exist as a stable phase. The results of simulations are fully supported by a multitude of experimental data obtained from low energy electron diffraction, x-ray photoelectron spectroscopy, and scanning tunneling microscopy.
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4. |
- Stacchiola, Dario, et al.
(författare)
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Synthese und Struktur eines ultradünnen Alumosilicatfilms
- 2006
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Ingår i: Angewandte Chemie. - : Wiley. - 1521-3757 .- 0044-8249. ; 118:45, s. 7798-7801
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Tidskriftsartikel (refereegranskat)abstract
- Die atomare Struktur eines geordneten Alumosilicatfilms auf einem Mo(112)-Substrat wurde durch hochauflösende Messungen bestimmt und mithilfe der Dichtefunktionaltheorie berechnet. Bei einem niedrigen Al/Si-Verhältnis wird die Struktur dadurch gebildet, dass Al-Atome (blau) die Si-Atome (orange) im Siliciumoxidfilm ersetzen. Der Alumosilicatfilm besteht aus einer Schicht von eckenverknüpften {SiO4}- und {AlO3}-Einheiten.
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