scholarly journals Potential of transition metal atoms embedded in buckled monolayer g-C3N4 as single-atom catalysts

2017 ◽  
Vol 19 (44) ◽  
pp. 30069-30077 ◽  
Author(s):  
Shu-Long Li ◽  
Hui Yin ◽  
Xiang Kan ◽  
Li-Yong Gan ◽  
Udo Schwingenschlögl ◽  
...  
Keyword(s):  
Transition Metal ◽  
First Principles ◽  
Single Atom ◽  
First Principles Calculations ◽  
Metal Atoms ◽  
Transition Metal Atoms

We use first-principles calculations to systematically explore the potential of transition metal atoms (Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Ru, Rh, Pd, Ag, Ir, Pt, and Au) embedded in buckled monolayer g-C3N4 as single-atom catalysts.

First-principles screening of single transition metal atoms anchored on two-dimensional C9N4 for the nitrogen reduction reaction

2021 ◽  
Vol 23 (14) ◽  
pp. 8784-8791
Author(s):  
Qingling Meng ◽  
Ling Zhang ◽  
Jinge Wu ◽  
Shuwei Zhai ◽  
Xiamin Hao ◽  
...  
Keyword(s):  
Nitrogen Fixation ◽  
Transition Metal ◽  
First Principles ◽  
Reduction Reaction ◽  
Single Atom ◽  
Two Dimensional ◽  
Metal Atoms ◽  
Transition Metal Atoms ◽  
Catalytically Active ◽  
Single Transition

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

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

Materials ◽  
2018 ◽  
Vol 11 (11) ◽  
pp. 2339 ◽  
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.

Study on Spin Transport Properties in Transition Metal Atoms Interfered Alpha-Graphyene Nanoribbon Systems

2014 ◽  
Vol 1015 ◽  
pp. 389-392
Author(s):  
Y.H. Zhou ◽  
L.L. Zhou ◽  
X.H. Qiu ◽  
Y.L. Peng
Keyword(s):  
Transition Metal ◽  
Transport Properties ◽  
First Principles ◽  
Differential Resistance ◽  
First Principles Calculations ◽  
Metal Atoms ◽  
Transition Metal Atoms ◽  
Filtering Effect ◽  
Proper Analysis ◽  
Spin Filtering

The transport properties of transition metal atoms interfered alpha-graphyne nanoribbon systems are investigated by first-principles calculations combined with the Keldysh nonequilibrium Green’s method. In all, five types of configurations are considered. We find that intervention of three Cr atom in alpha-graphyne nanoribbon systems decreases the conductivity of the system. Further study show that the magnetic direction of the electrode infulence the spin filtering effect greatly, while the ralative magnetic direction of the three transition Cr atoms have little effect on the transport properties. At finite bias window, negative differential resistance happens. Proper analysis are given to explain the spin filtering phenonmenon and the different transport properties via transmission coefficient and projected density of states.

Transition metal atoms absorbed on MoS2/h-BN heterostructure: stable geometries, band structures and magnetic properties

2018 ◽  
Vol 20 (25) ◽  
pp. 17387-17392 ◽  
Author(s):  
Yanbing Wu ◽  
Zongyu Huang ◽  
Huating Liu ◽  
Chaoyu He ◽  
Lin Xue ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Transition Metal ◽  
First Principles ◽  
First Principles Calculations ◽  
Band Structures ◽  
Metal Atoms ◽  
Transition Metal Atoms

We have studied the stable geometries, band structures and magnetic properties of transition-metal (V, Cr, Mn, Fe, Co and Ni) atoms absorbed on MoS2/h-BN heterostructure systems by first-principles calculations.

scholarly journals Controllable CO2 electrocatalytic reduction via ferroelectric switching on single atom anchored In2Se3 monolayer

2021 ◽  
Vol 12 (1) ◽  
Author(s):  
Lin Ju ◽  
Xin Tan ◽  
Xin Mao ◽  
Yuantong Gu ◽  
Sean Smith ◽  
...  
Keyword(s):  
First Principles ◽  
Catalytic Performance ◽  
Reduction Reaction ◽  
Single Atom ◽  
Effective Control ◽  
First Principles Calculations ◽  
Electrocatalytic Reduction ◽  
Metal Atoms ◽  
Transition Metal Atoms ◽  
Ferroelectric Switching

AbstractEfficient and selective CO2 electroreduction into chemical fuels promises to alleviate environmental pollution and energy crisis, but it relies on catalysts with controllable product selectivity and reaction path. Here, by means of first-principles calculations, we identify six ferroelectric catalysts comprising transition-metal atoms anchored on In2Se3 monolayer, whose catalytic performance can be controlled by ferroelectric switching based on adjusted d-band center and occupation of supported metal atoms. The polarization dependent activation allows effective control of the limiting potential of CO2 reduction on TM@In2Se3 (TM = Ni, Pd, Rh, Nb, and Re) as well as the reaction paths and final products on Nb@In2Se3 and Re@In2Se3. Interestingly, the ferroelectric switching can even reactivate the stuck catalytic CO2 reduction on Zr@In2Se3. The fairly low limiting potential and the unique ferroelectric controllable CO2 catalytic performance on atomically dispersed transition-metals on In2Se3 clearly distinguish them from traditional single atom catalysts, and open an avenue toward improving catalytic activity and selectivity for efficient and controllable electrochemical CO2 reduction reaction.

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