A DFT study on CO oxidation over Cobalt (111) surface

Sai Raj Ali, Lekha Nair*

Jamia Millia Islamia, New Delhi 110025, India.

*Email: lnair[at]jmi.ac.in

 

The highly toxic nature of carbon monoxide (CO) [1] and the exponential growth of vehicles on the roads creating lots of health as well as environmental problems [2, 3]. Presently we have platinum-group based catalytic converters to solve this problem and they do it with some extent but these catalysts work efficiently in 280-340_C [4] temperature range, so below this temperature range our catalytic converters are not capable to control harmful emissions. There are lots of research already done to convert CO 􀀀! CO2 at low temperature and this is the most studied reaction in the history of the heterogeneous catalysis, but still, we do not have any exact solution. [5-7] In my poster, I am presenting a Density Functional Theory (DFT) calculation on Cobalt and Co3O4 surface with the help of CP2K and Quantum Espresso package.

 

References

[1] Margit L. Bleecker. Carbon monoxide intoxication. pages 191{203. 2015.

[2] Mark Goldstein. Carbon Monoxide Poisoning. Journal of Emergency Nursing, 34(6):538-542, 2008.

[3] T. Struttmann, A. Scheerer, T. S. Prince, and L. A. Goldstein. Unintentional Carbon Monoxide Poisoning From an Unlikely Source. The Journal of the American Board of Family Medicine, 11(6):481-484, 1998.

[4] Steven D Burch, Thomas F Potter, Matthew A Keyser, Michael J Brady, Kenton F Michaels, and Chrysler Corporation. Reducing Cold-Start Emissions by Catalytic Converter Thermal Management. Technical report, 1995.

[5] Peter Broqvist, Itai Panas, and Hans Persson. A DFT Study on CO Oxidation over Co3O4. Journal of Catalysis, 210(1):198-206, 2002.

[6] Stuart H. Taylor and Colin Rhodes. The oxidation of carbon monoxide at ambient temperature over mixed copper-silver oxide catalysts. Catalysis Today, 114(4 SPEC. ISS.):357{361, 2006.

[7] Xiaowei Xie, Yong Li, Zhi Quan Liu, Masatake Haruta, and Wenjie Shen. Low-temperature oxidation of CO catalysed by Co 3 O 4 nanorods. Nature, 458(7239):746-749, 2009.