Using the NN dipole as a theoretical indicator for estimating the electrocatalytic performance of active sites in the nitrogen reduction reaction: single transition metal atoms embedded in two dimensional phthalocyanine

2020 ◽  
Vol 8 (7) ◽  
pp. 3598-3605 ◽  
Author(s):  
Fangfang Liu ◽  
Luying Song ◽  
Yunxia Liu ◽  
Fangfang Zheng ◽  
Lu Wang ◽  
...  
Keyword(s):  
Transition Metal ◽  
Triple Bond ◽  
Active Sites ◽  
Reduction Reaction ◽  
Two Dimensional ◽  
Nitrogen Reduction ◽  
Metal Atoms ◽  
Electrocatalytic Performance ◽  
Transition Metal Atoms ◽  
Single Transition

The dipole of the NN triple bond in an adsorbed N2 molecule as an efficient theoretical indicator for estimating NRR activities.

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.

Double transition metal atoms anchored on Graphdiyne as promising catalyst for electrochemical nitrogen reduction reaction

2021 ◽  
Vol 77 ◽  
pp. 244-251
Author(s):  
Lakshitha Jasin Arachchige ◽  
Yongjun Xu ◽  
Zhongxu Dai ◽  
Xiao Li Zhang ◽  
Feng Wang ◽  
...  
Keyword(s):  
Transition Metal ◽  
Reduction Reaction ◽  
Nitrogen Reduction ◽  
Metal Atoms ◽  
Transition Metal Atoms ◽  
Double Transition

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
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