Reactions of N 2 O and CO on neutral Rh 10 O n clusters: a density functional study
Reactions of N 2 O and CO on neutral Rh 10 O n clusters: a density functional study
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N 2 O 和 CO 在中性 Rh 10 O n 簇上的反应：密度泛函研究
DOI：
10.1039/d3cp04929a
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发表时间：
2024
影响因子：
3.3
通讯作者：
Muman V
中科院分区：
文献类型：
--
作者：
Muman V
通过密度泛函理论计算确定了氧提取和加成反应的产物、反应物和中间体解离/缔合结构：Rh 10 On + CO → Rh 10 On −1 + CO2，n = 1-5和Rh 10 On + N2 O → Rh 10 On +1 + N2，n = 0-4反应。在氧提取反应的情况下，反应路径的能量学在能量上非常相似，而与Rh 10 On簇上的氧原子的数目无关，而对于向Rh 10 On簇添加氧，发现随着每次连续添加氧，反应变得显著地更少放热。
Density functional theory calculations were performed to identify product, reactant and intermediate dissociative/associative structures for the oxygen abstraction and addition reactions: Rh10On + CO → Rh10On−1 + CO2, n = 1–5 and Rh10On + N2O → Rh10On+1 + N2, n = 0–4 reactions. In the case of the oxygen abstraction reactions, the energetics of the reaction path were very similar in energy regardless of the number of oxygen atoms on the Rh10On cluster, whereas for the addition of oxygen to the Rh10On cluster, the reaction was found to become significantly less exothermic with each successive addition of oxygen.