scholarly journals Electrocatalytic Reduction of Carbon Dioxide to Methane on Single Transition Metal Atoms Supported on a Defective Boron Nitride Monolayer: First Principle Study

2018 ◽  
Vol 2 (3) ◽  
pp. 1800094 ◽  
Author(s):  
Xin Tan ◽  
Hassan A. Tahini ◽  
Hamidreza Arandiyan ◽  
Sean C. Smith
Keyword(s):  
Carbon Dioxide ◽  
Transition Metal ◽  
Boron Nitride ◽  
First Principle ◽  
Electrocatalytic Reduction ◽  
Metal Atoms ◽  
Transition Metal Atoms ◽  
Single Transition

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.

Computational exploration of borophane-supported single transition metal atoms as potential oxygen reduction and evolution electrocatalysts

2018 ◽  
Vol 20 (32) ◽  
pp. 21095-21104 ◽  
Author(s):  
Yashpal Singh ◽  
Seoin Back ◽  
Yousung Jung
Keyword(s):  
Transition Metal ◽  
Oxygen Reduction ◽  
Surface Activation ◽  
Transition Metal Doping ◽  
Metal Doping ◽  
Metal Atoms ◽  
Transition Metal Atoms ◽  
Computational Exploration ◽  
Single Transition ◽  
Potential Oxygen

Surface activation of 2D borophane for oxygen reduction and evolution reactions is demonstrated with the help of substitutional transition metal doping.

Graphdiyne coordinated transition metals as single-atom catalysts for nitrogen fixation

2020 ◽  
Vol 22 (17) ◽  
pp. 9216-9224 ◽  
Author(s):  
Zhen Feng ◽  
Yanan Tang ◽  
Weiguang Chen ◽  
Yi Li ◽  
Renyi Li ◽  
...  
Keyword(s):  
Nitrogen Fixation ◽  
Transition Metal ◽  
Transition Metals ◽  
Single Atom ◽  
Metal Atoms ◽  
Transition Metal Atoms ◽  
Single Transition

2D graphdiyne is a superior candidate for dispersing single transition metal atoms, which can be used as SACs for nitrogen fixation.

Surface coordination chemistry of graphene: Understanding the coordination of single transition metal atoms

2020 ◽  
Vol 422 ◽  
pp. 213469 ◽  
Author(s):  
Daniel Grasseschi ◽  
Walner Costa Silva ◽  
Ronald de Souza Paiva ◽  
Leon Diez Starke ◽  
Arley Sena do Nascimento
Keyword(s):  
Coordination Chemistry ◽  
Transition Metal ◽  
Metal Atoms ◽  
Transition Metal Atoms ◽  
Single Transition

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.

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