HCOOH decomposition on Pt(111): A DFT study
نویسندگان
چکیده
منابع مشابه
a study on construction of iranian life tables: the case study of modified brass logit system
چکیده ندارد.
15 صفحه اولDFT Study of Water Adsorption and Decomposition on a Ga-Rich GaP(001)(2×4) Surface
We investigate the adsorption and decomposition states of a water molecule on a Ga-rich GaP(001)(2×4) surface using the PBE flavor of density functional theory (DFT). We selected the GaP(001)(2×4) mixed dimer surface reconstruction model to represent the Ga-rich GaP(001)(2×4) surface. Because our focus is on reactions between a single water molecule and the surface, the surface water coverage i...
متن کاملCoverage dependence of oxygen decomposition and surface diffusion on rhodium 111: a DFT study.
A systematic study of oxygen adsorption, decomposition and diffusion on Rh111 and its dependence on coadsorbed oxygen molecules has been performed using density functional theory calculations. First, the bonding strength between metal surface and adsorbed oxygen molecules has been studied as a function of initial oxygen coverage. The bonding strength decreases with increasing oxygen coverage, w...
متن کاملa study on rate making and required reserves determination in reinsurance market: a simulation
reinsurance is widely recognized as an important instrument in the capital management of an insurance company as well as its risk management tool. this thesis is intended to determine premium rates for different types of reinsurance policies. also, given the fact that the reinsurance coverage of every company depends upon its reserves, so different types of reserves and the method of their calc...
DFT Study of Phenanthrene adsorption on a BN Nano-Ring
To investigate non-bonded interaction of Phenanthrene and BN nanostructure, geometric structure of Phenanthrene and B12N12 nano-ring with B3LYP method and 6-31g* basis set are optimized by using ab initio gaussian quantum chemical package. The main purpose of this study was to evaluate changes of electronic properties of aromatic compound in presences Nano ring field. Therefore reactivity and s...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Surface Science
سال: 2016
ISSN: 0039-6028
DOI: 10.1016/j.susc.2015.09.023