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.

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.

Single Metal Atom Anchored on CN monolayer as an Excellent Electrocatalyst for the Nitrogen Reduction Reaction

2021 ◽  
Author(s):  
Zhaoqin Chu ◽  
Xuxin Kang ◽  
Xiangmei Duan
Keyword(s):  
Metal Atom ◽  
First Principles ◽  
Reduction Reaction ◽  
Single Atom ◽  
First Principles Calculations ◽  
Nitrogen Reduction ◽  
Metal Atoms

Based on the first-principles calculations, we have studied the behavior of single-atom catalysts formed by a series of single metal atoms (From Ti to Cu) and CN monolayer in nitrogen...

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.

scholarly journals Highly dispersed Pt atoms and clusters on hydroxylated indium tin oxide: A view from first-principles calculations

2021 ◽  
Author(s):  
Simran Kumari ◽  
Philippe Sautet
Keyword(s):  
Heterogeneous Catalysis ◽  
Metal Atom ◽  
Tin Oxide ◽  
Indium Tin Oxide ◽  
First Principles ◽  
Catalytic Performance ◽  
Small Cluster ◽  
Single Atom ◽  
First Principles Calculations ◽  
Highly Dispersed

Supported single-atom and small cluster catalysts have become highly popular in heterogeneous catalysis. These catalysts can maximize the metal atom utilization while still showcasing superior catalytic performance. One of the...

scholarly journals Fe3 Cluster Anchored on the C2N Monolayer for Efficient Electrochemical Nitrogen Fixation

Catalysts ◽  
2020 ◽  
Vol 10 (9) ◽  
pp. 974
Author(s):  
Bing Han ◽  
Haihong Meng ◽  
Fengyu Li ◽  
Jingxiang Zhao
Keyword(s):  
Nitrogen Fixation ◽  
First Principles ◽  
Catalytic Performance ◽  
Reduction Reaction ◽  
First Principles Calculations ◽  
Ammonia Gas ◽  
Nitrogen Reduction ◽  
Single Cluster ◽  
Excellent Catalytic Performance ◽  
Production Of Ammonia

Under the current double challenge of energy and the environment, an effective nitrogen reduction reaction (NRR) has become a very urgent need. However, the largest production of ammonia gas today is carried out by the Haber–Bosch process, which has many disadvantages, among which energy consumption and air pollution are typical. As the best alternative procedure, electrochemistry has received extensive attention. In this paper, a catalyst loaded with Fe3 clusters on the two-dimensional material C2N (Fe3@C2N) is proposed to achieve effective electrochemical NRR, and our first-principles calculations reveal that the stable Fe3@C2N exhibits excellent catalytic performance for electrochemical nitrogen fixation with a limiting potential of 0.57 eV, while also suppressing the major competing hydrogen evolution reaction. Our findings will open a new door for the development of non-precious single-cluster catalysts for effective nitrogen reduction reactions.

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.

scholarly journals First-Principles Investigations of Single Metal Atoms (Sc, Ti, V, Cr, Mn, and Ni) Embedded in Hexagonal Boron Nitride Nanosheets for the Catalysis of CO Oxidation

2019 ◽  
Vol 4 (3) ◽  
pp. 65 ◽  
Author(s):  
Yi Liu ◽  
Li-Ming Yang ◽  
Eric Ganz
Keyword(s):  
Co Oxidation ◽  
First Principles ◽  
Low Temperatures ◽  
Hexagonal Boron Nitride ◽  
Superior Performance ◽  
Single Atom ◽  
Boron Nitride Nanosheets ◽  
Metal Atoms ◽  
Transition Metal Atoms ◽  
Reaction Processes

We evaluated isolated transition metal atoms (Sc, Ti, V, Cr, Mn, and Ni) embedded in hexagonal-BN as novel single atom catalysts for CO oxidation. We predicted that embedded Ni atoms should have superior performance for this task. Ti, V, and Mn bind CO2 too strongly and so the reaction will not proceed smoothly. We studied the detailed reaction processes for Sc, Cr, and Ni. The Langmuir–Hinshelwood (LH), Eley–Rideal (ER), and the new termolecular Eley–Rideal (TER) processes for CO oxidation were investigated. Sc was not effective. Cr primarily used the ER process, although the barrier was relatively large at 1.30 eV. Ni was the best of the group, with a 0.44 eV barrier for LH, and a 0.47 eV barrier for TER. Therefore, we predicted that the LH and TER processes could operate at relatively low temperatures between 300 and 500 K.

Influence of Magnetism on Interaction Energy between 3d Impurities and Hydrogen in Palladium Crystal in the Presence of Vacancies

2009 ◽  
Vol 152-153 ◽  
pp. 19-24
Author(s):  
Leyla E. Isaeva ◽  
D.I. Bazhanov ◽  
S.S. Kulkov ◽  
S.E. Kulkova ◽  
Igor A. Abrikosov
Keyword(s):  
Interaction Energy ◽  
First Principles ◽  
Density Functional ◽  
First Principles Calculations ◽  
Binding Properties ◽  
Functional Theory ◽  
Metal Interaction ◽  
Metal Atoms ◽  
Transition Metal Atoms ◽  
3D Impurities

In this paper we have studied from first-principles the effect of magnetism on the hydrogen-metal interaction and the binding properties of palladium with 3d-alloying atoms in the presence of vacancies induced during hydrogenation process. Our first-principles calculations were carried out by means of state of the art ab-initio method based on density functional theory and all-electron PAW-potentials. We have analyzed the changes of the atomic and electronic structures of palladium crystal induced by the presence of substitutional 3d-alloying atoms, interstitial hydrogen and structural defect (palladium vacancy). The obtained results have shown that magnetism can strongly affect the hydrogen-metal interaction in palladium based alloys. We have also demonstrated that the presence of vacancies in the palladium matrix can alter the interaction energy between hydrogen and alloying transition metal atoms.

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