Single, double, and triple transition metal atoms embedded in defective V3C2O2 for nitrogen reduction reaction: A DFT study

2021 ◽  
pp. 151020
Author(s):  
Jin Wan ◽  
Yanwei Wang ◽  
Wu Tian ◽  
Huijuan Zhang ◽  
Yu Wang
Keyword(s):  
Transition Metal ◽  
Reduction Reaction ◽  
Dft Study ◽  
Nitrogen Reduction ◽  
Metal Atoms ◽  
Transition Metal Atoms

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

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.

Electronic properties of double-atom catalysts for electrocatalytic oxygen evolution reaction in alkaline: A DFT study

Nanoscale ◽  
2021 ◽  
Author(s):  
Chunhua Yang ◽  
Yang Wu ◽  
Yuxiu Wang ◽  
He-Na Zhang ◽  
Liang-Hui Zhu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Electronic Properties ◽  
Oxygen Evolution ◽  
Oxygen Evolution Reaction ◽  
Density Functional ◽  
Dft Study ◽  
Functional Theory ◽  
Metal Atoms ◽  
Transition Metal Atoms

In alkaline, the electrocatalytic oxygen evolution reaction (OER) of dual transition metal atoms (2TM) nitrogen-decorated graphene as double-atom catalysts (DACs) has received special attention. Here, using density functional theory (DFT)...

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