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.

scholarly journals Excess charge driven dissociative hydrogen adsorption on Ti2O4−

2017 ◽  
Vol 19 (34) ◽  
pp. 23154-23161 ◽  
Author(s):  
Xiaowei Song ◽  
Matias R. Fagiani ◽  
Sreekanta Debnath ◽  
Min Gao ◽  
Satoshi Maeda ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Hydrogen Adsorption ◽  
Density Functional Theory Calculations ◽  
Excess Charge ◽  
Functional Theory

The mechanism of dissociative D2 adsorption on Ti2O4− is studied using infrared photodissociation spectroscopy in combination with density functional theory calculations.

scholarly journals How to Extract Adsorption Energies, Adsorbateadsorbate Interaction Parameters, and Saturation Coverages from Temperature Programmed Desorption Experiments

2021 ◽  
Author(s):  
Sudarshan Vijay ◽  
Henrik Høgh Kristoffersen ◽  
Yu Katayama ◽  
Yang Shao-Horn ◽  
Ib Chorkendorff ◽  
...  
Keyword(s):  
Adsorption Energy ◽  
Density Functional ◽  
Configurational Entropy ◽  
Density Functional Theory Calculations ◽  
Temperature Programmed Desorption ◽  
Functional Theory ◽  
Interaction Terms ◽  
Saturation Coverage ◽  
Adsorption Energies ◽  
Temperature Programmed

<p>We present a simple scheme to extract the adsorption energy, adsorbate interaction parameter and the saturation coverage from temperature programmed desorption (TPD) experiments. We propose that the coverage dependent adsorption energy can be fit using a functional form including the configurational entropy and linear adsorbate-adsorbate interaction terms. As one example of this scheme, we analyze TPD spectra of desorption on Au(211) and Au(310) surfaces. We determine that under atmospheric pressure, the <i>steps</i> of both facets adsorb between 0.4-0.9 ML coverage of CO*. We show this result to be consistent with density functional theory calculations of adsorption energies with the BEEF-vdW functional. <b></b></p>

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 Size-dependent trends in the hydrogen evolution activity and electronic structure of MoS2 nanotubes

2021 ◽  
Author(s):  
Charlie Ruffman ◽  
James Thomas Alan Gilmour ◽  
Anna L. Garden
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Hydrogen Evolution ◽  
Density Functional ◽  
Hydrogen Adsorption ◽  
Density Functional Theory Calculations ◽  
Free Energies ◽  
Functional Theory ◽  
Size Dependent ◽  
First Time

The thermodynamics of hydrogen evolution on MoS2 nanotubes is studied for the first time using periodic density functional theory calculations to obtain hydrogen adsorption free energies (ΔGH ads) on pristine...

scholarly journals A DFT+U investigation of hydrogen adsorption on the LaFeO3(010) surface

2017 ◽  
Vol 19 (10) ◽  
pp. 7399-7409 ◽  
Author(s):  
Isaac W. Boateng ◽  
Richard Tia ◽  
Evans Adei ◽  
Nelson Y. Dzade ◽  
C. Richard A. Catlow ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Adsorption Mechanism ◽  
Hydrogen Adsorption ◽  
Density Functional Theory Calculations ◽  
Nickel Metal ◽  
Functional Theory ◽  
Nickel Metal Hydride ◽  
Lanthanum Ferrite ◽  
Spin Polarized

Lanthanum ferrite (LaFeO3) is a technologically important electrode material for nickel–metal hydride batteries, energy storage and catalysis. In the present study, we have employed spin-polarized density functional theory calculations, with the Hubbard U correction (DFT+U), to unravel the adsorption mechanism of H2 on the LaFeO3(010) surface.

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