Zeolites as Transition-Metal-Free Hydrogenation Catalysts: A Theoretical Mechanistic Study
Citations Over TimeTop 10% of 2000 papers
Abstract
The B3-LYP/6-311+G(3df,2p)//B3-LYP/6-31G(d) procedure has been used to study the zeolite-catalyzed hydrogenation of prototypical doubly bonded systems. Both Brønsted acid and alkali metal sites in model zeolites have been examined. For the hydrogenation of ethene, the barrier is predicted to be lowered by about 50% at the Brønsted acid sites and by about 40% at the alkali metal sites. The barriers for the hydrogenation of formimine and formaldehyde are predicted to be lowered even more substantially, with remarkably low overall barriers of 30 and 60 kJ mol-1, respectively, at the Brønsted acid sites of the zeolites. The alkali metal sites of the zeolites are found to be not quite as effective as the Brønsted acid sites in lowering the hydrogenation barriers in these two cases, as for ethene. Comparisons are made with relevant experimental data.
Related Papers
- → Fast and efficient synthesis of SSZ-13 by interzeolite conversion of Zeolite Beta and Zeolite L(2019)65 cited
- Research Progress of zeolite synthesis from kaolin(2010)
- Polysulfone으로 제올라이트 A를 고정화한 방사성 물질제거용 PS-zeolite 비드 제조(2015)
- 쳔연 Zeolite ( 제올라이트 ) 를 이용한 중금속 흡착제의 개발(1991)
- Crystallization of Zeolite A and HS and Conversion of Zeolite A into Zeolite HS(1988)