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Interactions of H2 and NH3 with Mo(100) and Mo(100)-c(2 × 2) N surfaces

✍ Scribed by Reha Bafrali; Alexis T. Bell

Book ID
118365235
Publisher
Elsevier Science
Year
1992
Tongue
English
Weight
795 KB
Volume
278
Category
Article
ISSN
0039-6028

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✍ Corinne Lacaze-Dufaure; Tzonka Mineva; Nino Russo 📂 Article 📅 2001 🏛 John Wiley and Sons 🌐 English ⚖ 138 KB

## Abstract The reactivity of Mo and Mo~2~ with ammonia, ethene, and propene molecules has been investigated by using Density Functional Theory. Different gradient‐corrected and hybrid exchange‐correlation functionals have been employed. Coordination modes, binding energies, geometrical structures,