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Patanachai Janthon. First-principle calculations of atomic carbon diffusion into transition metal surfaces. Doctoral Degree(Chemistry). Kasetsart University. Office of the University Library. : Kasetsart University, 2019.
First-principle calculations of atomic carbon diffusion into transition metal surfaces
Name: Patanachai Janthon
Classification :.LCCS: QD172.T6
LCSH:
Transition metals
LCSH:
Metals
-- Carbon content
LCSH:
Carbon
Abstract:
A plausible explanation is provided here by exploring and comparing carbon incorporation in Ni(111), Pd(111), and Pt(111) surfaces by density functional (DF) calculations on slab models under a low coverage regime, evaluating the energetic stability and subsurface sinking kinetic feasibility. Four DF functionals have been used, avoiding possible biased results. All functionals showed that carbon atoms occupy octahedral subsurface (oss) sites in Ni(111), with high sinking energy barriers of 80 90 kJ mol−1 , whereas both oss and tetrahedral subsurface (tss) sites can be occupied in Pd(111), with low sinking energy barriers of 20 50 kJ mol−1 .
The oss sites are strongly disfavored on Pt(111), whereas the tss sites are found to be isoenergetic to surface sites, with low subsurface sinking energy barriers of 27 41 kJ mol−1 . Calculations on Pt79 and Pt140 nanoparticle models reveal how tsssites are more stabilized at low coordinated sites, where subsurface sinking energy barriers drop to values of ∼17 kJ mol−1 . These results explain the experimentally observed carbon dissolution and segregation in platinum systems, more favored at grain boundaries, as well as the graphene growth from below and the formation of double-layer models. CO/Pt puzzle is used to benchmark theoretical approaches and surface models for study the interaction of small carbon compounds with platinum surfaces. GGAs were unable to reproduce the corrected CO adsorption site on a platinum surface. The dispersion contribution, DFTD2, DFT-D3.0, and DFT-D3.bj corrections, could not improve the CO/Pt puzzle. The present results open a gate for profiting from the interstitial carbon placed to tune the surface catalytic activity of metal catalysts.
Kasetsart University. Office of the University Library
Address:
Bangkok
Email:
tdckulib@ku.ac.th
Name: Jakkapan Sirijaraensre
Role:
Thesis Advisor
Name: Pipat Khongpracha
Role:
Thesis CO-Advisor
Created:
2019
Modified:
2025-06-29
Issued:
2025-06-29
วิทยานิพนธ์/Thesis
application/pdf
URL: https://www.lib.ku.ac.th/KUthesis/2562/patanachai-jan-all.pdf
CallNumber:
QD172.T6 .P37
eng
DegreeName: Doctor of Philosophy
Level: Doctoral Degree
Descipline: Chemistry
Grantor: Kasetsart University
©copyrights Kasetsart University
RightsAccess:
ใช้เวลา
0.023794 วินาที
Patanachai Janthon
| Title | Contributor | Type |
|---|---|---|
| First-principle calculations of atomic carbon diffusion into transition metal surfaces
มหาวิทยาลัยเกษตรศาสตร์ Patanachai Janthon | Jakkapan Sirijaraensre Pipat Khongpracha | วิทยานิพนธ์/Thesis |
Jakkapan Sirijaraensre
| Title | Creator | Type and Date Create |
|---|---|---|
| First-principle calculations of atomic carbon diffusion into transition metal surfaces
มหาวิทยาลัยเกษตรศาสตร์ Jakkapan Sirijaraensre;Pipat Khongpracha | Patanachai Janthon | วิทยานิพนธ์/Thesis |
Pipat Khongpracha