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首页> 外文期刊>Catalysis science & technology >Theoretical insights into the nature of synergistic enhancement in bimetallic CoTiAlPO-5 catalysts for ammonia activation
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Theoretical insights into the nature of synergistic enhancement in bimetallic CoTiAlPO-5 catalysts for ammonia activation

机译：理论本质的洞察在双金属CoTiAlPO-5协同增强氨活化的催化剂

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摘要

Bimetallic catalytic synergy, the concurrent action of two different metal ions in the same material, has resulted in improved efficiency in many catalytic systems and for a range of chemical processes. Via a computational mechanistic study, we investigate the catalytic benefits of the bimetallic CoTiAlPO-5 material in comparison to the monometallic CoAlPO-5 system, on the activation of NH3. The presence of Ti in a framework site adjacent to Co stabilises the Co(II) oxidation state, and increases the Co(III)/Co(II) reduction potential. We show that this change lowers the activation barrier for the homolytic H extraction from NH3 by Co(III), from 162 kJ mol(-1) in the monometallic CoAlPO-5 catalyst to 140 kJ mol(-1) in the bimetallic CoTiAlPO-5 (175 and 111 kJ mol(-1) respectively when considering both dispersion and free energy corrections). Elucidation of mechanistic details through computational studies can make significant contributions to the rational design of catalytic materials.
机译：双金属催化协同作用,并发两种不同的金属离子在同一材料,导致效率提高许多催化系统和一系列的化学过程。机械的研究中,我们调查催化双金属CoTiAlPO-5材料的好处单矿物CoAlPO-5系统相比,对NH3的激活。框架网站毗邻有限公司企稳有限公司(II)氧化态,并增加了有限公司(III) /(2)还原电位。这种变化会降低激活的屏障均裂H提取从氨有限公司(III)162 kJ摩尔单矿物CoAlPO-5 (1)催化剂140 kJ摩尔(1)双金属CoTiAlPO-5(175年和111年分别kJ摩尔(1)在考虑色散和自由能修正)。通过计算研究重大贡献的合理设计催化材料。

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