Theoretical study of single transition metal atom modified MoP as a nitrogen reduction electrocatalyst
Author(s)
Han, Miaomiao
Wang, Guozhong
Zhang, Haimin
Zhao, Huijun
Griffith University Author(s)
Year published
2019
Metadata
Show full item recordAbstract
It is highly attractive but challenging to develop earth-abundant electrocatalysts for nitrogen (N 2 ) fixation. Here, by using density functional theory (DFT), we systematically investigate various single transition metal atom (Ti, V, Cr, Mn, Fe, Co, Ni, Ru, Rh and Pd) modified MoP surfaces as potential N 2 reduction electrocatalysts for ammonia (NH 3 ) synthesis. Through comparison of the stabilities of metal atom modified MoP, the adsorption energies and the bond lengths of N 2 on different atom modified MoP, we select Mn and V as two candidates and study in detail the possible N 2 reduction reaction (NRR) pathways for ...
View more >It is highly attractive but challenging to develop earth-abundant electrocatalysts for nitrogen (N 2 ) fixation. Here, by using density functional theory (DFT), we systematically investigate various single transition metal atom (Ti, V, Cr, Mn, Fe, Co, Ni, Ru, Rh and Pd) modified MoP surfaces as potential N 2 reduction electrocatalysts for ammonia (NH 3 ) synthesis. Through comparison of the stabilities of metal atom modified MoP, the adsorption energies and the bond lengths of N 2 on different atom modified MoP, we select Mn and V as two candidates and study in detail the possible N 2 reduction reaction (NRR) pathways for Mn-MoP and V-MoP. Our results revealed that Mn-MoP and V-MoP exhibit energy change values of 0.95 eV and 0.65 eV, respectively, with the first hydrogenation step being the potential-limiting step. Mn-MoP can efficiently suppress ∗H adsorption and reduce the competition of the hygrogen evolution reaction (HER) with the NRR; whereas, V-MoP cannot. Therefore, Mn-MoP is a better catalyst to realize the nitrogen reduction reaction. Overall, this work takes one step toward the NRR possibility of transition metal phosphides and provides some important insights and guidance to experiments.
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View more >It is highly attractive but challenging to develop earth-abundant electrocatalysts for nitrogen (N 2 ) fixation. Here, by using density functional theory (DFT), we systematically investigate various single transition metal atom (Ti, V, Cr, Mn, Fe, Co, Ni, Ru, Rh and Pd) modified MoP surfaces as potential N 2 reduction electrocatalysts for ammonia (NH 3 ) synthesis. Through comparison of the stabilities of metal atom modified MoP, the adsorption energies and the bond lengths of N 2 on different atom modified MoP, we select Mn and V as two candidates and study in detail the possible N 2 reduction reaction (NRR) pathways for Mn-MoP and V-MoP. Our results revealed that Mn-MoP and V-MoP exhibit energy change values of 0.95 eV and 0.65 eV, respectively, with the first hydrogenation step being the potential-limiting step. Mn-MoP can efficiently suppress ∗H adsorption and reduce the competition of the hygrogen evolution reaction (HER) with the NRR; whereas, V-MoP cannot. Therefore, Mn-MoP is a better catalyst to realize the nitrogen reduction reaction. Overall, this work takes one step toward the NRR possibility of transition metal phosphides and provides some important insights and guidance to experiments.
View less >
Journal Title
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume
21
Issue
11
Subject
Physical sciences
Chemical sciences
Engineering