CMSP Seminar (Atomistic Simulation Seminar Series) 12 June, 11:00hrs, by Prasenjit Ghosh

[CMSP Seminars Secretariat]

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CMSP Seminar (Atomistic Simulation Seminar Series)
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*Wednesday, 12 June 2024, 11:00 hrs*
*/Luigi Stasi Seminar Room (Leonardo Building, first floor)/*/
/
/Zoom registration link: 
https://zoom.us/meeting/register/tJ0kd-6oqTkvHNLzzVnZxbk4Q6rrEkD2cyoH<https://zoom.us/meeting/register/tJEtd-uorTguGNEwLv26w1temkW743JcMnSk>
<https://zoom.us/meeting/register/tJ0kd-6oqTkvHNLzzVnZxbk4Q6rrEkD2cyoH> /

Speaker:*  Prasenjit Ghosh * (IISER Pune)

Title: *C-vacancy Mediated Methane Activation and C-C Coupling on 
Titanium Carbide Surface*

Abstract:
Methane, the main component of natural gas, is one of the major 
greenhouse gases contributing to global warming. Therefore, capturing 
methane and converting it to other useful products is highly desirable.
Methane activation is challenging due to the high energy of the C-H 
bonds and the non-polar, non-reactive nature of the molecule. In this 
work, using density functional theory based calculations and ab initio 
thermodynamic analysis, we have studied the role of C-vacancies in 
TiC(001) surface towards methane activation and its non-oxidative 
coupling to form C2 hydrocarbons. Our C-vacancy concentration dependent 
study of CH4 activation shows that (i) the first C-H bond cleavage is 
facile and less sensitive to the concentration of C-vacancy and (ii) the 
dissociation of the subsequent ones strongly depend on the vacancy 
concentration and becomes arduous in presence of fewer vacancies. 
Amongst the two vacancy concentrations considered in this study, namely, 
12.5% and 25%, we find that on the former though the first C-H bond 
cleavage is facile, the barriers for the subsequent C-H bonds are high 
suggesting that this might be a good candidate for further C-C coupling 
studies. Our C-C coupling studies show this catalyst will yield 
acetylene at around 800 K. However, the rate limiting step is the 
formation of H2 from the H atoms occupying the C-vacancies, which might 
block the vacancies thereby deactivating the catalyst.


http://www.ictp.it/research/cmsp.aspx

The Abdus Salam International Centre for Theoretical Physics
https://www.ictp.it/

    
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