Bundet Boekfa. The adsorption of carbon dioxide and methane on Ni-Porphyrin: A DFT Study. (). King Mongkut's University of Technology North Bangkok. Central Library. : , 2016.
The adsorption of carbon dioxide and methane on Ni-Porphyrin: A DFT Study
Abstract:
The adsorptions of carbon dioxide and methane, the top most prevalent greenhouse
gases, on Ni-Porphyrin have been studied by MP2 method and DFT with B3LYP, M06-L,
TPSS functionals. Adsorption-related structures and their energetics were determined. The
calculated adsorption energies of carbon dioxide (-6.3 kcal/mol) and methane (-3.6 kcal/mol)
on Ni-Porphyrin are comparable well with those from experimental studies. According to our
results, Ni-porphyrin possesses excellent catalytic activity for the carbon capture and carbon
conversion. Its catalytic property would be beneficial for industrial production of chemicals
such as methanol, carboxylic acids and organic carbonates
King Mongkut's University of Technology North Bangkok. Central Library
Address:
BANGKOK
Email:
library@kmutnb.ac.th
Created:
2016
Modified:
2023-01-11
Issued:
2023-01-11
BibliograpyCitation :
In Chemical Society of Thailand under the Patronage of Professor Dr. HRH Princess Chulabhorn and Chulalongkorn University Faculty of science. Pure and Applied Chemistry International Conference (PACCON 2016) (pp.1450-1455). Bangkok : Chemical Society of Thailand under the Patronage of Professor Dr. HRH Princess Chulabhorn