scholarly journals London Dispersion Corrections to Density Functional Theory for Transition Metals Based on Fitting to Experimental Temperature-Programmed Desorption of Benzene Monolayers

2020 ◽  
pp. 73-79
Author(s):  
Hao Yang ◽  
Tao Cheng ◽  
William A. Goddard
Keyword(s):  
Density Functional Theory ◽  
Transition Metals ◽  
Density Functional ◽  
Temperature Programmed Desorption ◽  
Experimental Temperature ◽  
Functional Theory ◽  
London Dispersion ◽  
Temperature Programmed

Precursor chemistry of h-BN: adsorption, desorption, and decomposition of borazine on Pt(110)

2020 ◽  
Vol 22 (20) ◽  
pp. 11704-11712 ◽  
Author(s):  
Leander Haug ◽  
Jannik P. Roth ◽  
Marco Thaler ◽  
Dominik Steiner ◽  
Alexander Menzel ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Precursor Chemistry ◽  
Temperature Programmed Desorption ◽  
Photoemission Spectroscopy ◽  
Functional Theory ◽  
P Adsorption ◽  
Ultraviolet Photoemission Spectroscopy ◽  
Temperature Programmed ◽  
Adsorption Desorption

Adsorption, desorption and fragmentation of borazine on Pt(110) are studied by temperature-programmed desorption, ultraviolet photoemission spectroscopy, workfunction measurements and density functional theory.

scholarly journals Water adsorption on the Fe3O4(111) surface: dissociation and network formation

2018 ◽  
Vol 20 (23) ◽  
pp. 15764-15774 ◽  
Author(s):  
Eman Zaki ◽  
Francesca Mirabella ◽  
Francisco Ivars-Barceló ◽  
Jan Seifert ◽  
Spencer Carey ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Infrared Spectroscopy ◽  
Density Functional ◽  
Water Adsorption ◽  
Network Formation ◽  
Temperature Programmed Desorption ◽  
Functional Theory ◽  
Temperature Programmed

Water adsorption on Fe3O4(111) is studied in detail using infrared spectroscopy, temperature programmed desorption, micro-calorimetry and density functional theory.

scholarly journals Elucidation of temperature-programmed desorption of high-coverage hydrogen on Pt(211), Pt(221), Pt(533) and Pt(553) based on density functional theory calculations

2019 ◽  
Vol 21 (31) ◽  
pp. 17142-17151 ◽  
Author(s):  
Manuel J. Kolb ◽  
Anna L. Garden ◽  
Cansin Badan ◽  
José A. Garrido Torres ◽  
Egill Skúlason ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Hydrogen Adsorption ◽  
Density Functional Theory Calculations ◽  
Temperature Programmed Desorption ◽  
High Coverage ◽  
Functional Theory ◽  
Temperature Programmed

In this work, we compute high-coverage hydrogen adsorption structures on the Pt(211) and Pt(533) surfaces which contain a (100) step and the Pt(221) and Pt(553) surfaces which contain a (111) step and link these to their respective TPD spectra.

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