| AVS 66th International Symposium & Exhibition | |
| 2D Materials | Thursday Sessions |
| Session 2D+AS+BI+HC+MN+NS+PS+SS+TL-ThA |
| Session: | Surface Chemistry, Functionalization, Bio, Energy and Sensor Applications |
| Presenter: | Tao Jiang, University of Central Florida |
| Authors: | T. Jiang, University of Central Florida D. Le, University of Central Florida T.S. Rahman, University of Central Florida |
| Correspondent: | Click to Email |
Synthesis of higher alcohol from syngas has been of great interest owing to the limited petroleum resources and environmental concerns. Rational designing of cheap and efficient catalyst material for such synthesis is in great demand because of diminishing supply of the current state-of-the-art catalysts. Two dimensional (2D) materials are emerging with far-reaching potential for technical and industrial applications thanks to their unique properties, recent developments and improvement of production technologies. In this talk, we will discuss our recent work, based on first principles calculations, towards the unitization of 2D materials as catalysts for higher alcohol synthesis. In particular, defect laden hexagonal boron nitride (dh-BN) with N vacancies is excellent catalyst for hydrogenation of CO2 towards ethanol formation, in the reaction pathway of which thecrucial step for forming C2 bond, i.e. reaction of adsorbed species CH3* and CO* to form CH3CO*, is exothermic with reasonably low activation barrier ( 0.68 eV). On the other hand, we also find single layer of MoS2 functionalized with small Au nanoparticle to catalyze CO hydrogenation reaction towards ethanol formation. Among all the elementary reactions, the important steps are the reaction of an adsorbed CH3* and a CO* molecule and the hydrogenation of acetyl to acetaldehyde (both are exothermic with activation barriers of 0.69 and 0.47 eV, respectively) to form C2 species.[1] The results suggest that 2D materials are suitable candidates for higher alcohol synthesis. Full reaction pathways will be discussed together with results of Kinetic Monte Carlo simulations to shed light on the selectivity of the catalysts. Contact will be made with experimental data that validate our theoretical predictions.
[1] K. Almeida, K. Chagoya,A. Felix, T. Jiang et al, “Towards Higher Alcohol Formation using a single-layer MoS2 activated Au on Silica: Methanol Carbonylation to Acetaldehyde”, submitted
*Work supported in part by DOE Grant DE-FG02-07ER15842