Theoretical study of activation of O₂ at cathode and CH₃OH at anode of “CH₃OH ‐O₂” fuel cell using ZnC₄H₄ and CuC₄H₄ organometallic catalysts “a DFT study”

Abstract

Studying the interaction of oxygen molecule with organometallic compounds as low cost catalysts have always been an interesting research subject. So, in this study, the catalytic effect of TM-C 4 H 4 organometallic compounds (TM is Zn or Cu) was investigated to enhance the reaction rate of "methanol-oxygen" fuel cell using density functional theory(DFT) calculations at the B3LYP level and the basis set of 6-31G(d). In addition, the gap energy (E g ) for each of TM-C 4 H 4 and the adsorption energy(E ad ) of each pair of TM-C 4 H 4 /O 2 and TM-C 4 H 4 /CH3OH were calculated. Natural bond orbital (NBO) calculations were also performed to examine the charge transfer and bond stability. The results showed that, due to the adsorption process, the bond length of O=O increased about 16 and 20%, respectively, while the C and O distance in the CH 3 OH was increased by 137 and 199%, respectively. These rises are fairly due to the somewhat negative charge transfer from the organometallic compound to O 2 or C-O in methanol. A bond elongation increases the chemical activity and reactivity of the reactants at the anode and the cathode of the studied fuel cell. The results showed that, ZnC 4 H 4 activates O 2 and CH 3 OH in the "CH 3 OH-O 2 " fuel cell reaction more than the CuC 4 H 4 compound.

Catalytic effect of TMCmHm compounds on the reaction rate of " Hydrazin - Oxygen "fuel cell "TM = Cr, Sc, Ti, V and m= 4 or 5" A DFT Study ​

“…Organometallic compounds are very diverse and have many uses. There is at least one carbon-metal bond in each organometallic compound [20]. This bond may be ionic, covalent, or coordinate covalent.…”