Reaction path for dissociative chemisorption of CO2 on Ni(111) and Pt(111)

G.A. BOCAN; G. SEMINARA; A. MARTINEZ; H.F. BUSNENGO

Santa Fe

Conferencia; VI San Luis Conference; 2018

Universidad Nacional del Litoral

Thedissociative adsorption of CO2 on surfaces plays a central role inmany important catalyzed reactions (i.e. the water-gas shift CO+H2O ↔CO2+H2). What is more, given the connection between atmospheric CO2and global warming much effort is being focused on carbon managementand the conversion of CO2 into useful products (i.e. dry reforming ofmethane, CO2+CH4<→2CO+2H2). In this context, the reaction of CO2on metal surfaces has been addressed by various groups. However, thedynamics of the its dissociative chemisorption has seldom beenconsidered1-4.Inthis contribution we present a comparative theoretical study of thereaction path to dissociative adsorption for CO2 on Ni(111) and onPt(111) (both group 10 elements). We make use of Nudged Elastic Bandcalculations as available in the VASP code and work within a vdW-DF2approximation level, thus including van der Waals interactions in aself-consistent fashion. We analyze the energetics as well as theconfigurational evolution of both systems, the occurrence of amolecular chemisorbed state, precursor to dissociative chemisorption,and the suitability of the DF2 approach to van der Waals, withindensity functional theory, to describe this kind of gas-surfacereaction. ReferencesJiang,B. and Guo, H., ?Enhanced dissociative chemisorption of CO2 viavibrational excitation?, J. Chem. Phys., Vol 144, 091101, 2016Farjamnia,A. and Jackson, B., ?The dissociative chemisorption of CO2 onNi(100): A quantum dynamics study?, J. Chem. Phys., Vol 146,074704, 2017Zhou,X., Kolb, B., Luo, X., Guo, H. and Jiang, B., ?Ab initio MolecularDynamics study of dissociative chemisorption and scattering of CO2on Ni(100): Reactivity, Energy transfer, steering dynamics, andlattice effects?, J. Phys. Chem. C, Vol. 121, 5594-5602, 2017Ren,J., Guo, H., Yang, J. Qin, Z., Lin, J. and Li, Z., ?Insights intothe mechanisms of CO2 methanation on Ni(111) surfaces by densityfunctional theory?, Appl. Surf. Sci., Vol. 351, 504-516, 2015p { margin-bottom: 0in; direction: ltr; color: rgb(0, 0, 0); text-align: justify; }p.western { font-family: "CMR10", "Times New Roman"; font-size: 11pt; }p.cjk { font-family: "SimSun", "宋体"; font-size: 11pt; }p.ctl { font-family: "CMR10", "Times New Roman"; font-size: 10pt; }a:link { color: rgb(5, 99, 193); }