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首页> 外文期刊>Catalysis science & technology >Fe atoms trapped on graphene as a potential efficient catalyst for room-temperature complete oxidation of formaldehyde: a first-principles investigation
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Fe atoms trapped on graphene as a potential efficient catalyst for room-temperature complete oxidation of formaldehyde: a first-principles investigation

机译：作为一个潜在的铁原子困在石墨烯高效催化剂室温完成甲醛氧化:采用调查

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We investigated the oxidation of formaldehyde, one of the major indoor air pollutants, into CO2 and H2O over Fe atoms trapped in defects on graphene by first-principles based calculations. These trapped Fe atoms are not only stable to withstand interference from the reaction environments but are also efficient in catalyzing the reactions between coadsorbed O-2 and formaldehyde. The oxidation of formaldehyde starts with the formation of a peroxide-like intermediate and continues by its dissociation into. eta(1)-OCHO coadsorbed with an OH radical. Then, the adsorbed OCHO undergoes conformational changes and hydride transfer, leading to the formation of H2O and CO2. Subsequent adsorption of O2 or formaldehyde facilitates desorption of H2O and a new reaction cycle initiates. The calculated barriers for formation and dissociation of the peroxide-like intermediate are 0.43 and 0.40 eV, respectively, and those for conformation changes and hydride transfer are 0.47 and 0.13 eV, respectively. These relatively low barriers along the reaction path suggest the potential high catalytic performance of trapped Fe atoms for formaldehyde oxidation.
机译：我们研究了甲醛的氧化室内空气的主要污染物,变成二氧化碳和H2O / Fe原子被困在石墨烯上的缺陷通过采用基于计算。困Fe原子不仅是稳定的承受但是干扰的反应环境也有效的催化反应吗之间coadsorbed 0 2和甲醛。甲醛氧化的开始形成peroxide-like中间持续的离解。coadsorbed哦激进。OCHO发生构象变化和氢化转移,导致水的形成二氧化碳。有利于解吸的水和一个新的反应周期启动。peroxide-like的形成和分离中间分别是0.43和0.40 eV,和构象变化和氢化转移分别是0.47和0.13 eV。这些壁垒相对较低的反应路径显示潜在的高催化被困Fe原子甲醛的性能氧化。

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