Adsorption of O on Mo(110) surface from first-principles calculation

Journal Article · Wed Dec 31 23:00:00 EST 2008 · The European Physical Journal. B., 67(1):27-34

DOI:https://doi.org/10.1140/epjb/e2008-00468-2· OSTI ID:949902

Zhou, Yungang; Zu, Xiaotao T; Ni, Jiening; Gao, Fei

First-principles calculations based on density functional theory (DFT) have been performed to study O adsorption in on-surface and subsurface sites. For different coverages, hollow site is found to be the most stable on-surface adsorption site. The subsurface adsorption at the bare Mo surface is found unfavored. The most stable subsurface site, the tetrahedral site, has a higher adsorption energy than on-surface sites. The pre-adsorbed O overlayer reduces the adsorption energy of subsurface O atoms, particularly for the octahedral site at p(2×2) phase. Also, vibrational frequencies, work-function and density of states are presented for O adsorption in on-surface sites.

• Research Organization: Pacific Northwest National Laboratory (PNNL), Richland, WA (US)
• Sponsoring Organization: USDOE
• DOE Contract Number: AC05-76RL01830
• OSTI ID: 949902
• Report Number(s): PNNL-SA-63958; KC0201020
• Journal Information: The European Physical Journal. B., 67(1):27-34, Journal Name: The European Physical Journal. B., 67(1):27-34 Journal Issue: 1 Vol. 67
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
ADSORPTION
DENSITY FUNCTIONAL METHOD
Density functional theory
MOLYBDENUM
Mo
O
OXYGEN
SORPTIVE PROPERTIES
Subsurface