TY - JOUR
T1 - Adsorption of acetonitrile, benzene, and benzonitrile on Pt(111): Single crystal adsorption calorimetry and density functional theory
AU - Shayeghi, A.
AU - Krähling, S.
AU - Hörtz, P.
AU - Johnston, R. L.
AU - Heard, C. J.
AU - Schafer, R.
PY - 2017/9/7
Y1 - 2017/9/7
N2 - © 2017 American Chemical Society. 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.
AB - © 2017 American Chemical Society. 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.
UR - http://www.scopus.com/inward/record.url?scp=85032790230&partnerID=8YFLogxK
U2 - 10.1021/acs.jpcc.7b05549
DO - 10.1021/acs.jpcc.7b05549
M3 - Article
AN - SCOPUS:85032790230
SN - 1932-7447
VL - 121
SP - 21354
EP - 21363
JO - Journal of Physical Chemistry C
JF - Journal of Physical Chemistry C
IS - 39
ER -