𝔖 Bobbio Scriptorium
✦   LIBER   ✦

A Density Functional Theory Study on the Effect of Zero-Point Energy Corrections on the Methanation Profile on Fe(100)

✍ Scribed by Dr. Ashriti Govender ; Dr. Daniel Curulla Ferré; Prof. Dr. J. W. (Hans) Niemantsverdriet

Book ID
112069018
Publisher
John Wiley and Sons
Year
2012
Tongue
English
Weight
701 KB
Volume
13
Category
Article
ISSN
1439-4235

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Effect of fluorine substitution on the p
Effect of fluorine substitution on the proton transfer barrier in malonaldehyde. A density functional theory study
✍ Fabio Pichierri 📂 Article 📅 2003 🏛 Elsevier Science 🌐 English ⚖ 264 KB

The effect of fluorine substitution on the proton transfer barrier (DE PT ) of malonaldehyde (1) has been investigated with the aid of density functional theory (DFT) calculations carried out at the B3LYP/cc-pVTZ level of theory. The results indicate that fluorine substitution in 1 increases the ene

On the effectiveness of partial oxidatio
On the effectiveness of partial oxidation of propylene by gold: A density functional theory study
✍ Alberto Roldan; Daniel Torres; Josep M. Ricart; Francesc Illas 📂 Article 📅 2009 🏛 Elsevier Science 🌐 English ⚖ 700 KB

The catalytic effectiveness of extended gold surfaces on the partial oxidation of olefins containing an allylic C-H bond is studied by means of periodic density functional calculations applied to slab models representing Au(1 1 1). Results show that the H-stripping, leading to an adsorbed allyl and

The effect of density-gradient correctio
The effect of density-gradient corrections for a molecule-surface potential energy surface. Slab calculations on Cu(100)c(2x2)-CO
✍ P.H.T. Philipsen; G. te Velde; E.J. Baerends 📂 Article 📅 1994 🏛 Elsevier Science 🌐 English ⚖ 487 KB

We have performed slab calculations on the periodic adsorption, with a coverage 0 = 0.5, of CO on the Cu( 100) surface. Using nonlocal corrections to the local density approximation (LDA), the calculated chemisorption energy is 0.7 eV, and the top site is slightly preferred over the hollow site. The