The adsorption of carbon dioxide and methane on Ni-Porphyrin: A DFT Study

Name: Saowalak Phikulthai

Organization : Kasetsart University. Faculty of Liberal Arts and Science

Name: Thana Maihom

Organization : Kasetsart University. Faculty of Liberal Arts and Science

Name: Piti Treesukol

Organization : Kasetsart University. Faculty of Liberal Arts and Science

Name: Bundet Boekfa

Organization : Kasetsart University. Faculty of Liberal Arts and Science

Email : bundet.b@ku.ac.th

keyword: Ni-Porphyrin

LCSH: Carbon dioxide

LCSH: Porphyrins -- Absorption and adsorption

LCSH: Density functionals

LCSH: Methane

LCSH: Nickel

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

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