First-Principles Studies of the Adsorption and Catalytic Properties for Gas Molecules on h-BN Monolayer Doped with Various Transition Metal Atoms

Theoretical screening of transition metal atoms anchored on monolayer C9N4 as highly stable, catalytically active and selective single-atom catalysts for nitrogen fixation.

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Spin Polarization Properties of Pentagonal PdSe2 Induced by 3D Transition-Metal Doping: First-Principles Calculations

Materials ◽

10.3390/ma11112339 ◽

2018 ◽

Vol 11 (11) ◽

pp. 2339 ◽

Cited By ~ 7

Author(s):

Xiuwen Zhao ◽

Bin Qiu ◽

Guichao Hu ◽

Weiwei Yue ◽

Junfeng Ren ◽

...

Keyword(s):

Transition Metal ◽

Spin Polarization ◽

First Principles ◽

Magnetic Moments ◽

First Principles Calculations ◽

Density Distributions ◽

Metal Atoms ◽

Transition Metal Atoms ◽

Theoretical Investigations ◽

Densities Of States

The electronic structure and spin polarization properties of pentagonal structure PdSe2 doped with transition metal atoms are studied through first- principles calculations. The theoretical investigations show that the band gap of the PdSe2 monolayer decreases after introducing Cr, Mn, Fe and Co dopants. The projected densities of states show that p-d orbital couplings between the transition metal atoms and PdSe2 generate new spin nondegenerate states near the Fermi level which make the system spin polarized. The calculated magnetic moments, spin density distributions and charge transfer of the systems suggest that the spin polarization in Cr-doped PdSe2 will be the biggest. Our work shows that the properties of PdSe2 can be modified by doping transition metal atoms, which provides opportunity for the applications of PdSe2 in electronics and spintronics.

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A first-principles investigation of double transition metal atoms embedded C2N monolayer as a promising SF6 gas adsorbent and scavenger

Materials Chemistry and Physics ◽

10.1016/j.matchemphys.2019.122184 ◽

2020 ◽

Vol 240 ◽

pp. 122184 ◽

Cited By ~ 3

Author(s):

Wangming Peng ◽

Yanhua Guo ◽

Yumin Zhang ◽

Wangxi Wu ◽

Yanxiang Liu ◽

...

Keyword(s):

Transition Metal ◽

First Principles ◽

Metal Atoms ◽

Transition Metal Atoms ◽

Double Transition

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A first-principles study on zigzag phosphorene nanoribbons terminated by transition metal atoms

Chinese Physics B ◽

10.1088/1674-1056/abc0e1 ◽

2020 ◽

Author(s):

Shuai Yang ◽

Zhiyong Wang ◽

Xueqiong Dai ◽

Jianrong Xiao ◽

Mengqiu Long

Keyword(s):

Transition Metal ◽

First Principles ◽

First Principles Study ◽

Metal Atoms ◽

Transition Metal Atoms

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

Materials ◽

10.3390/ma12101601 ◽

2019 ◽

Vol 12 (10) ◽

pp. 1601 ◽

Cited By ~ 3

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.

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