منابع مشابه
Theoretical thermodynamic study of CO and O2 Adsorption on Au14 Nano Cluster
The Density of State and the Natural Bond Orbital calculations were carried out to study theoxidation of CO on Au14 nano cluster through two different mechanisms and determining the bestmechanism for the reaction. Chemisorption of O2 and CO on the nano cluster led to change in energy,density of state and its thermodynamic properties. We calculated the energy band gap between thehighest occupied...
متن کاملtheoretical thermodynamic study of co and o2 adsorption on au14 nano cluster
the density of state and the natural bond orbital calculations were carried out to study theoxidation of co on au14 nano cluster through two different mechanisms and determining the bestmechanism for the reaction. chemisorption of o2 and co on the nano cluster led to change in energy,density of state and its thermodynamic properties. we calculated the energy band gap between thehighest occupied...
متن کاملNondissociative Adsorption of O2 on Ge(100)
X. L. Fan,*,†,‡ W. M. Lau,‡,§,# and Z. F. Liu|,× School of Material Science and Engineering, Northwestern Polytechnical UniVersity, 127 YouYi Road West, Xian, 710072, Shaanxi, China, Department of Physics, The Chinese UniVersity of Hong Kong, Shatin, Hong Kong, China, Surface Science Western, UniVersity of Western Ontario, London, Ontario, N6A 5B7, Canada, and Department of Chemistry and Centre...
متن کاملAdsorption dynamics of O2 on Cu(100)
We have studied the adsorption of O2 on the Cu(100) surface using both static potential energy surface (PES) calculations and ab initio molecular dynamics. The dynamical calculations complement the PES results, revealing steering effects which could not be predicted based on the static calculations only. We study the effect of oxidation and Ag doping on O2 adsorption dynamics. The results are d...
متن کاملEnergetics of elementary reaction steps relevant for CO oxidation: CO and O2 adsorption on model Pd nanoparticles and Pd(111).
The energetics of elementary surface processes relevant for CO oxidation, particularly CO and 02 adsorption, were investigated by a direct calorimetric method on model Pd nanoparticles and on the extended Pd(111) single crystal surface. The focus of this study lies on a detailed understanding of how a nanometer scale confinement of matter affects the binding strength of gaseous adsorbates. We r...
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ژورنال
عنوان ژورنال: The Journal of Physical Chemistry C
سال: 2018
ISSN: 1932-7447,1932-7455
DOI: 10.1021/acs.jpcc.8b08461