scholarly journals Selective acetylene hydrogenation over single metal atoms supported on Fe3O4(001): A first-principle study

2020 ◽  
Vol 152 (15) ◽  
pp. 154703 ◽  
Author(s):  
Simuck F. Yuk ◽  
Greg Collinge ◽  
Manh-Thuong Nguyen ◽  
Mal-Soon Lee ◽  
Vassiliki-Alexandra Glezakou ◽  
...  
Keyword(s):  
First Principle ◽  
Acetylene Hydrogenation ◽  
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.

First-principle investigation of electronic structure and mechanical properties of AlMgB14

2009 ◽  
Vol 1224 ◽  
Author(s):  
Liwen F Wan ◽  
Scott P Beckman
Keyword(s):  
Mechanical Properties ◽  
Electronic Structure ◽  
Ab Initio ◽  
Density Of States ◽  
Fermi Energy ◽  
First Principle ◽  
Metal Atoms ◽  
Structural And Electronic Properties ◽  
The Impact ◽  
Atomic And Electronic Structure

AbstractThe structural and electronic properties of AlMgB14 are investigated using ab initio methods. The impact of vacancies and electron doping on the crystal’s atomic and electronic structure is investigated. It is found that removing metal atoms does not influence the density of states, except for changes to the Fermi energy. The density of states of the off-stoichiometric Al0.75Mg0.75B14 crystal and the AlMgB14 crystal with five electrons removed are nearly identical. The removal of six electrons results in an 11% contraction in the crystal’s volume. This is associate with the removal of electrons from the B atoms’ 2p-states.

A first-principle study on hydrogen storage of metal atoms (M = Li, Ca, Sc, and Ti) coated B40 fullerene composites

2020 ◽  
Vol 1181 ◽  
pp. 112823 ◽  
Author(s):  
Jie Mao ◽  
Pan Guo ◽  
Ting Zhang ◽  
Shengli Zhang ◽  
Chuan Liu
Keyword(s):  
Hydrogen Storage ◽  
First Principle ◽  
Metal Atoms

scholarly journals Structure, Magnetism, and Electronic Properties of Inverse Heusler Alloy Ti2CoAl/MgO(100) Herterojuction: The Role of Interfaces

2018 ◽  
Vol 8 (12) ◽  
pp. 2336 ◽  
Author(s):  
Bo Wu ◽  
Haishen Huang ◽  
Guangdong Zhou ◽  
Yu Feng ◽  
Ying Chen ◽  
...  
Keyword(s):  
Spin Polarization ◽  
First Principle ◽  
Half Metallicity ◽  
Half Metallic ◽  
Atomic Magnetic Moment ◽  
First Principle Calculations ◽  
Metal Atoms ◽  
Interface Structures ◽  
The Ideal

In this study, the interface structures, atom-resolved magnetism, density of states, and spin polarization of 10 possible atomic terminations in the Ti2CoAl/MgO(100) heterojunction were comprehensively investigated using first-principle calculations. In the equilibrium interface structures, the length of the alloy–Mg bond was found to be much longer than that of the alloy–O bond because of the forceful repulsion interactions between the Heusler interface atoms and Mg atoms. The competition among d-electronic hybridization, d-electronic localization, and the moving effect of the interface metal atoms played an important role in the interface atomic magnetic moment. Unexpected interface states appeared in the half-metallic gap for all terminations. The “ideal” half-metallicity observed in the bulk had been destroyed. In TiAl–Mg and AlAl–O terminations, the maximal spin polarization of about 65% could be reserved. The tunnel magnetoresistance (TMR) value was deduced to be lower than 150% in the Ti2CoAl/MgO(100) heterojunction at low temperature.

scholarly journals A DFT Study of Acetylene Hydrogenation Catalyzed by S-Doped Pd1/g-C3N4

Catalysts ◽  
2019 ◽  
Vol 9 (11) ◽  
pp. 887 ◽  
Author(s):  
Lihua Kang ◽  
Mingyuan Zhu ◽  
Yu Zhao
Keyword(s):  
Activation Energy ◽  
Selective Hydrogenation ◽  
High Efficiency ◽  
Layered Materials ◽  
Pd Catalyst ◽  
Acetylene Hydrogenation ◽  
2D Layered Materials ◽  
Selective Hydrogenation Of Acetylene ◽  
Metal Atoms ◽  
C And N

To exploit the excellent properties of g-C3N4, more and more studies have been carried out in various fields in recent years to improve the selectivity of catalysts, especially for selective acetylene hydrogenation. To our best knowledge, Pd catalyst is of great importance to hydrogenate acetylene in ethylene feed. Though we have explored the hydrogenation of acetylene catalyzed by Pd1/g-C3N4 before, doping with non-metals has never been studied. In this work, the mechanisms of selective hydrogenation of acetylene to ethylene on S-doped Pd1/g-C3N4 were investigated and we also compared this result with undoped Pd1/g-C3N4. By comparing the activation energy and selectivity of undoped Pd1/g-C3N4 with those of S-doped C and N sites of Pd1/g-C3N4, we found that S-doped C sites can improve the reactivity, but with a poor selectivity, while the activity of S atom doped N sites was not improved, but the selectivity has improved. Our work provides significant insights to explore the development of high efficiency non-metallic doping single metal atoms supported on 2D layered materials.

Origins of possible synergistic effects in the interactions between metal atoms and MoS2/graphene heterostructures for battery applications

2018 ◽  
Vol 20 (27) ◽  
pp. 18671-18677 ◽  
Author(s):  
Jiaxin Fan ◽  
Jack Yang ◽  
Anh Pham ◽  
Sean Li
Keyword(s):  
Synergistic Effects ◽  
First Principle ◽  
Metal Atoms ◽  
Atom Absorption

We investigated the origins of synergistic effects for atom absorption/intercalations on MoS2/graphene heterostructures via first-principle simulations.

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