Structural, electronic and magnetic properties of bimetallic PdCo nanoparticles with/without metal oxide support and their interactions with nitric oxide (NO): a first principle (ab initio) material modelling study
Structural, electronic and magnetic properties of bimetallic PdCo nanoparticles with/without metal oxide support and their interactions with nitric oxide (NO): a first principle (ab initio) material modelling study
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DOI：
10.1007/s11051-019-4636-9
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发表时间：
2019-11
影响因子：
2.5
通讯作者：
Mikail Aslan
中科院分区：
文献类型：
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作者：
Mikail Aslan
我们应用从头算电子结构方法，通过使用无偏（表面改性）伯明翰簇遗传算法代码，结合包括色散校正（范德华）的密度泛函理论，搜索支撑和自由双金属 PdCo 纳米粒子的最小能量结构。通过研究 1000 多种异构体，对游离和负载 PdCo 纳米颗粒的结构基序和偏析效应进行了详细分析。通过计算 pdos、lowden 电荷分析、电荷密度（差）、第二有限能、混合（形成）能、偶极矩、电离能、电子亲和力、化学反应性描述符和 HOMO-LUMO 能隙，全面研究了合金化和氧化物支撑对双金属 PdCo 在电子、磁性、结构、能量和稳定性方面的影响。通过振动、偶极矩、STM 和 XRD 分析对优化的结构进行表征，以便与进一步的实验研究进行比较。此外，还讨论了游离或负载纳米粒子以及清洁或应变（1％、2％、3％、4％和5％）MgO表面的一氧化氮（NO）捕获能力。
We have applied ab initio electronic structure method to search minimum energetic structures of the supported and free bimetallic PdCo nanosized particles by using unbiased (surface modified) Birmingham Cluster Genetic Algorithm code, coupling with density functional theory including dispersion correction (Van der Waals). A detailed analysis of structural motifs and segregation effects of free and supported PdCo nanoparticles has been performed by investigating more than one thousand isomers. Alloying and oxide support effects on bimetallic PdCo in term of electronic, magnetic, structural, energetic and stability were also examined comprehensively by calculating pdos, lowden charge analyses, charge density (differences), second finite energies, mixing (formation) energies, dipole moments, ionization energies, electron affinities, chemical reactivity descriptors and HOMO-LUMO gaps. The optimized structures were characterized by vibrational, dipole moment, STM and XRD analyses for a comparison of further experimental studies. Furthermore, nitric oxide (NO) trapping capabilities of the free or supported nanoparticles and clean or strained (1%, 2%, 3%, 4% and 5%) MgO surfaces have been discussed.