Energetics of Adsorbed Phenol on Ni(111) and Pt(111) by Calorimetry

• Published in: Journal of physical chemistry. C 2019-04, Vol.123 (13), p.7627-7632
• Main Authors: Carey, Spencer J, Zhao, Wei, Mao, Zhongtian, Campbell, Charles T
• Format: Article
• Language: English
• ISSN: 1932-7447; 1932-7455
• DOI: 10.1021/acs.jpcc.8b03155

The heat of adsorption and sticking probability of phenol were measured on Ni(111) at 150 K and Pt(111) at 90 K using single crystal adsorption calorimetry (SCAC). Phenol adsorbs molecularly on both Ni(111) and Pt(111), with an initial heat adsorption of 200. kJ/mol on Ni(111) and 220 kJ/mol on Pt(111). The integral heat of adsorption at 1/9 ML coverage (−176 kJ/mol for Ni(111) and −175 kJ/mol for Pt(111)) gives a standard enthalpy of formation (ΔH f 0) for C6H5OHad of −272 kJ/mol on Ni(111) and −271 kJ/mol on Pt(111). The measured bonding energies for phenol to Ni(111) and Pt(111) were compared to density functional theory (DFT) calculations from previous literature, showing that DFT functionals that include van der Waals corrections are more accurate, although some calculations on both surfaces, even those with vdW corrections, still grossly underestimated the adsorption energy.