SwePub - search: WFRF:(Krahling S.)

Enumeration	Reference	Cover	Find
1.	Shayeghi, A., et al. (author) Adsorption of Acetonitrile, Benzene, and Benzonitrile on Pt(111): Single Crystal Adsorption Calorimetry and Density Functional Theory 2017 In: Journal of Physical Chemistry C. - : American Chemical Society (ACS). - 1932-7447 .- 1932-7455. ; 121:39, s. 21354-21363 Journal article (peer-reviewed)abstract Single crystal adsorption calorimetry on Pt(111) surfaces allows us to study the influence of different functional groups on heats of adsorption. At zero coverage we find 103, 194, and 325 kJ/mol for acetonitrile, benzene, and benzonitrile, respectively. This leads to the idea of summing up the heats of adsorption of acetonitrile and benzene, assuming that the total heat of adsorption of benzonitrile is due to the combined effect of isolated functional groups. This idea is discussed in light of the recent literature regarding nitrile adsorption on metal surfaces and further investigated theoretically by density functional theory. In order to figure out the importance of dispersive effects on the heats of adsorption, van der Waals corrected calculations are performed considering different binding modes and surface reconstructions.

Shayeghi, A., et al. (author)
Adsorption of Acetonitrile, Benzene, and Benzonitrile on Pt(111): Single Crystal Adsorption Calorimetry and Density Functional Theory
2017
In: Journal of Physical Chemistry C. - : American Chemical Society (ACS). - 1932-7447 .- 1932-7455. ; 121:39, s. 21354-21363
Journal article (peer-reviewed)abstract
- Single crystal adsorption calorimetry on Pt(111) surfaces allows us to study the influence of different functional groups on heats of adsorption. At zero coverage we find 103, 194, and 325 kJ/mol for acetonitrile, benzene, and benzonitrile, respectively. This leads to the idea of summing up the heats of adsorption of acetonitrile and benzene, assuming that the total heat of adsorption of benzonitrile is due to the combined effect of isolated functional groups. This idea is discussed in light of the recent literature regarding nitrile adsorption on metal surfaces and further investigated theoretically by density functional theory. In order to figure out the importance of dispersive effects on the heats of adsorption, van der Waals corrected calculations are performed considering different binding modes and surface reconstructions.

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