摘要
文章运用了第一性原理计算方法研究一氧化氮在中性和带电荷背景的Pd_(13)团簇上的吸附和分解.研究结果表明:NO在中性和带电荷的Pd_(13)团簇上均倾向于吸附在Pd_(13)团簇的空位.带负电的Pd_(13)团簇比中性、带正电的Pd_(13)团簇对于NO的催化分解更有利,体现在带负电的Pd_(13)团簇上有更强的吸附能和更低的反应能垒.
NO adsorption and decomposition on neutral and charged Pd13 clusters have been investigated using first - principles calculations. The results prove that no matter on neutral or charged Pd13 clusters, NO prefers the hollow site. According to our calculation, it has been found that anionic Pd13 clusters are more active than the neutral and cationic Pd13 clusters for the NO decomposition reaction due to their stronger adsorption energies and lower energy barriers.
出处
《原子与分子物理学报》
CAS
CSCD
北大核心
2016年第3期438-442,共5页
Journal of Atomic and Molecular Physics
基金
国家自然科学基金青年项目(11104287)
关键词
第一性原理计算
三效催化剂
电子结构
NO分解反应
First- principles study
Three -way catalyst
Electronic structures
NO decomposition reaction
