Elastic properties and electronic structure of transition metal atoms in CeO2 solid solution: First principle studies

2015 ◽  
Vol 98 ◽  
pp. 459-465 ◽  
Author(s):  
Yuan Ren ◽  
Chao Zhang ◽  
Xuejie Liu ◽  
Zhiqian Bian ◽  
Yongjie Yin
Keyword(s):  
Solid Solution ◽  
Electronic Structure ◽  
Transition Metal ◽  
Elastic Properties ◽  
First Principle ◽  
Metal Atoms ◽  
Transition Metal Atoms

scholarly journals Structural, Magnetic and Electronic Properties of 3d Transition-Metal Atoms Adsorbed Monolayer BC2N: A First-principles Study

Materials ◽  
2019 ◽  
Vol 12 (10) ◽  
pp. 1601 ◽  
Author(s):  
Feng Chen ◽  
Li Fan ◽  
Xun Hou ◽  
Chunmei Li ◽  
Zhi-Qian Chen
Keyword(s):  
Transition Metal ◽  
First Principles ◽  
Magnetic Moments ◽  
Magnetic Nanostructures ◽  
Single Layer ◽  
First Principle ◽  
Adsorption Sites ◽  
Adsorbed Monolayer ◽  
Metal Atoms ◽  
Transition Metal Atoms

Based on the monolayer BC2N structure, the structural, electronic and magnetic properties of 3d transition metal (TM) atoms (V, Cr, Mn, Fe, Co and Ni) adsorbed on the monolayer BC2N, are studied by using the first principle method. The results show that 3d transition metal atoms are stably adsorbed on the monolayer BC2N. The most stable adsorption sites for V, Cr, and Mn atoms are the hollow adsorption site (H) of BC2N, while the other 3d TM atoms (Fe, Co, Ni) are more readily adsorbed above the C atoms (Tc). The majority of TM atoms are chemically adsorbed on BC2N, whereas Cr and Mn atoms are physically adsorbed on BC2N. Except for Ni, most 3d transition metal atoms can induce the monolayer BC2N magnetization, and the spin-charge density indicated that the magnetic moments of the adsorption systems are mainly concentrated on the TM atoms. Moreover, the introduction of TM atoms can modulate the electronic structure of a single layer of BC2N, making it advantageous for spintronic applications, and for the development of magnetic nanostructures.

Synergistic effect of an atomically dual-metal doped catalyst for highly efficient oxygen evolution

2018 ◽  
Vol 6 (16) ◽  
pp. 6840-6846 ◽  
Author(s):  
Daobin Liu ◽  
Shiqing Ding ◽  
Chuanqiang Wu ◽  
Wei Gan ◽  
Changda Wang ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Catalytic Activity ◽  
Transition Metal ◽  
Synergistic Effect ◽  
Carbon Nitride ◽  
Highly Efficient ◽  
Metal Atoms ◽  
Transition Metal Atoms ◽  
Dual Metal ◽  
Metal Doped

Isolated dual transition metal atoms (Ni and Fe) were uniformly embedded into graphitic carbon nitrideviaa metal–Nxbond, resulting in highly efficient catalytic activity due to the electronic structure reconfiguration.

Design of superatomic systems: exploiting favourable conditions for the delocalisation of d-electron density in transition metal doped clusters

2020 ◽  
Vol 22 (33) ◽  
pp. 18585-18594
Author(s):  
J. T. A. Gilmour ◽  
N. Gaston
Keyword(s):  
Electronic Structure ◽  
Transition Metal ◽  
Electron Density ◽  
Metal Atoms ◽  
Transition Metal Atoms ◽  
Doped Clusters ◽  
Metal Doped

Some transition metal atoms are able to contribute all of their d-electrons into a global electronic structure, when the conditions are favourable for the closure of superatomic shells.

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