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首页> 外文期刊>Catalysis science & technology >Deoxydehydration of 1,4-anhydroerythritol over anatase TiO2(101)-supported ReOx and MoOx
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Deoxydehydration of 1,4-anhydroerythritol over anatase TiO2(101)-supported ReOx and MoOx

机译：Deoxydehydration 1, 4-anhydroerythritol结束锐钛矿二氧化钛(101)支持氧化物反向腐蚀和MoOx

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Heterogeneously catalyzed deoxydehydration (DODH) ordinarily occurs over relatively costly oxide supported ReOx sites and is an effective process for the removal of vicinal OH groups that are common in biomass-derived chemicals. Here, through first-principles calculations, we investigate the DODH of 1,4-anhydroerythritol over anatase TiO2(101)-supported ReOx and MoOx. The atomistic structures of ReOx and MoOx under typical reaction conditions were identified with constrained thermodynamics calculations as ReO2(2O)/6H-TiO2 and MoO(2O)/3H-TiO2, respectively. The calculated energy profile and developed microkinetic reaction model suggest that both ReO2(2O)/6H-TiO2 and MoO(2O)/3H-TiO2 exhibit a relatively low DODH activity at 413 K. However, at higher temperatures such as 473 K, MoO(2O)/TiO2(101) was found to exhibit a reasonably high catalytic activity similar to ReO2(2O)/6H-TiO2, consistent with a recent experimental study. Mechanistically, the first O-H bond cleavage of 1,4-anhydroerythritol and the dihydrofuran extrusion were found to be the rate-controlling steps for the reaction over ReO2(2O)/6H-TiO2 and MoO(2O)/3H-TiO2, respectively. Thus, this study clarifies the mechanism of the DODH over oxide-supported catalysts and provides meaningful insight into the design of low-cost DODH catalysts.
机译：不同类地催化deoxydehydration (DODH)通常发生在相对昂贵的氧化支持氧化物反向腐蚀网站,是一个有效的过程删除本地的哦组biomass-derived常见的化学物质。通过采用基于计算,我们调查的DODH 4-anhydroerythritol在锐钛矿二氧化钛(101)支持氧化物反向腐蚀和MoOx。氧化物反向腐蚀和MoOx的原子的结构典型的反应条件被确定约束的热力学计算,分别。建议开发microkinetic反应模型这两个ReO2 o (2) / 6 h-tio2 MoO h-tio2 (2 o) / 3展览在413 K DODH活动相对较低。然而,在更高的温度473 K等MoO (2 o) /二氧化钛(101)发现展览合理的高催化活性相似ReO2 o (2) / 6 h-tio2,与最近的一致实验研究。地债券乳沟,4-anhydroerythritol和dihydrofuran挤压被发现的速率控制步骤的反应分别。在oxide-supported DODH的机制催化剂,并提供有意义的见解低成本的设计DODH催化剂。

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