Spin-Polarized Density Functional Theory Study of Reactivity of Diatomic Molecule on Bimetallic System: The Case of O2Dissociative Adsorption on Pt Monolayer on Fe(001)†

2009 ◽  
Vol 113 (52) ◽  
pp. 14302-14307 ◽  
Author(s):  
Mary Clare Sison Escano ◽  
Hiroshi Nakanishi ◽  
Hideaki Kasai
Keyword(s):  
Density Functional Theory ◽  
Diatomic Molecule ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Spin Polarized ◽  
Bimetallic System

scholarly journals Stability and mobility of supported Nin (n = 1–10) clusters on ZrO2(111) and YSZ(111) surfaces: a density functional theory study

2018 ◽  
Vol 208 ◽  
pp. 87-104 ◽  
Author(s):  
Abdelaziz Cadi-Essadek ◽  
Alberto Roldan ◽  
Nora H. de Leeuw
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Spin Polarized ◽  
Ni Clusters

We have used spin polarized density functional theory (DFT) to evaluate the geometrical resilience of Ni clusters on ZrO2(111) and YSZ(111).

Axial coordination and electronic structure of diatomic NO, CO, and O2 molecules adsorbed onto Co-tetraphenylporphyrin on Au(111), Ag(111), and Cu(111): a density-functional theory study

2016 ◽  
Vol 45 (42) ◽  
pp. 16673-16681 ◽  
Author(s):  
Yun Hee Chang ◽  
Howon Kim ◽  
Se-Jong Kahng ◽  
Yong-Hyun Kim
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Quantum Mechanics ◽  
Diatomic Molecule ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Axial Coordination ◽  
Molecule Adsorption ◽  
Molecular Spin

The molecular spin of Co-tetraphenylporphyrin on metal substrates can be atomically controlled by diatomic molecule adsorption from quantum mechanics prediction.

Sign in / Sign up

Export Citation Format

Share Document