งานวิจัย

Conversion of N2O to N2 
over Ti/CNTs.

งานวิจัยเพื่อลดปัญหาโลกร้อน : Global Warming Reduction

Nitrous oxide (N2O) is a toxic pollutant gas in the atmosphere and a major cause of such greenhouse effect and global warming. Here we investigate, computationally at nanoscale, reaction mechanisms of the decomposition of toxic N2O to a non-toxic N2 gas over pristine- and Titanium decorated-carbon nanotubes (Ti/CNTs). By comparing activation barriers of such reaction on both catalysts, we found Ti/CNTs a strong candidate for catalyst in the removal of nitrous oxides (N2O).

MOF-5

ถังกักเก็บไฮโดรเจนนาโน : Hydrogen Storage

Results from the adsorption locator calculations show such probability to find hydrogen molecules in the pore of the metal-organic frameworks (MOF-5). At a very low pressure, H2 specifically prefers to locate near the metal oxide clusters. No hydrogen molecule was found near the phenyl ring or at the center of the pore.

Unlike the metal-organic framworks (MOF-5), the zeolite imidazolate framework (ZIF-8) shows different behavior on the adsorption of hydrogen molecule, which is likely to diffuse and locate in the pore space near the imidazole unit and infrequently settle in the zinc metal area.

1D structure of Bridging heterocyclic compound of C58BN and C12H8N2

การออกแบบโพลิเมอร์ตัวนำในโซลาร์เซลล์ : Design of novel conducting polymer in solar cell

We computationally design novel conducting polymers for applications in solar cell. The systems align in one dimension (1D) along the conducting polymer chains.

From our calculations, when substituted 2 C atoms with B and N heteroatoms in fullerenes  (C58BN), new electronic properties are observed and a possible role of this new C58BN molecule is discovered.

การออกแบบตัวจับวัดโมเลกุลแก๊ส : Gas sensor application

Sensing gas molecules have critical and vital role in environmental monitoring,  and control of chemical processes, space missions as well as agricultural and medical applications. Existing electrical sensor materials exhibit limited sensitivity in high temperature. Carbon nanotubes, high temperature resistance, are promised alternative.

Here we demonstrate that Pt substituted carbon  nanotubes (Pt-CNTs) acts as adsorption site for gas molecule. The adsorption complex between Pt-CNT and each gas exhibits unique electrical properties, which can be observed by the band structure differences.