Alcohol Synthesis on MoS₂-supported Gold Nanoparticle

Alcohol synthesis from syngas (CO, H₂) is an important part of an economy based on renewable fuels. Rational designing of efficient catalyst material for such synthesis is in great demand because of the limitation of the current state-of-the-art catalysts. We report our density functional theory based calculations of the hydrogenation of CO on 31-atom, bilayer Au cluster supported on single-layer MoS₂ (Au₃₁/MoS₂). In accordance with previous investigations [1], we found that the gold atoms at the edge were most affected by substrate interaction and lad strong affinity for CO. Furthermore, molecular H₂ could only physisorb on Au₃₁/MoS₂ and the activation barrier of H₂ dissociation was 0.63 eV, lower than that on Au₁₃ [2]. We found that Au₃₁/MoS₂ offers excellent activity toward methanol synthesis, via two competitive reaction pathways: 1) CHO*→CH₂O*→CH₃O*→CH₃OH*; 2) CHO*→CHOH*→CH₂OH*→CH₃OH*, the former being kinetically more favorable. We compare our findings with that on Au₁₃ [2] to elucidate the influence of size and shape of nanoparticles on their catalytic performance.
[1] C.S. Merida, et al. Journal of Physical Chemistry C 122, 267-273 (2017).
[2] T. B. Rawal, et al. J. Phys.: Condens. Matter 29, 415201 (2017)