Journal ArticleDOI
Highly stable Mo-doped Fe2P and Fe3P monolayers as low-onset-potential electrocatalysts for nitrogen fixation
Jie Wu,Jia-Hui Li,Yang-Xin Yu +2 more
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TLDR
In this paper, the authors investigated nitrogen reduction reaction (NRR) pathways occurring on iron-based phosphide monolayers and found that Mo-doped Fe2P and Fe3P can efficiently promote the NRR with onset potentials of − 0.30 V and −0.17 V, respectively.About:
This article is published in Catalysis Science & Technology.The article was published on 2021-03-02. It has received 26 citations till now.read more
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Journal ArticleDOI
Single Nb or W Atom-Embedded BP Monolayers as Highly Selective and Stable Electrocatalysts for Nitrogen Fixation with Low-Onset Potentials.
Jie Wu,Jia-Hui Li,Yang-Xin Yu +2 more
TL;DR: In this article, a conductor-like screening model was proposed to screen out eligible NRR electrocatalysts from 29 atomic transition metals embedded on the defective boron phosphide (BP) monolayer with B-monovacancy (M/BP single-atom catalysts, SAC, M = Sc-Zn, Y-Cd, and Hf-Hg).
Journal ArticleDOI
Theoretical Exploration of Electrochemical Nitrate Reduction Reaction Activities on Transition-Metal-Doped h-BP.
Jie Wu,Jia-Hui Li,Yang-Xin Yu +2 more
TL;DR: In this paper, a series of transition-metal-doped hexagonal boron phosphide (h-BP) monolayers were comprehensively evaluated using density functional theory, and it was shown that the Vdoped h-BP monolayer stands near the top of the volcano plot with the limiting potential of -0.22 V versus a reversible hydrogen electrode, exhibiting the lowest overpotential among the investigated systems.
Journal ArticleDOI
Electric-Field Controllable Metal-free Materials as Efficient Electrocatalysts for Nitrogen Fixation
Jie Wu,Yang-Xin Yu +1 more
Journal ArticleDOI
Progress of Experimental and Computational Catalyst Design for Electrochemical Nitrogen Fixation
Zhe Chen,Chunliang Liu,Tao Wang +2 more
TL;DR: In this paper , a review of the recent progress and contributions of computational studies in understanding the reaction mechanism and rational catalyst design for electrochemical nitrogen reduction reaction (eNRR) under mild reaction conditions is presented.
Journal ArticleDOI
Activation of phosphorene-like two-dimensional GeSe for efficient electrocatalytic nitrogen reduction via states filtering of Ru
Zheng Shu,Yongqing Cai +1 more
TL;DR: In this article, a nitrogen reduction reaction (NRR) which converts nitrogen (N2) to ammonia (NH3) normally requires harsh conditions to break the bound nitrogen bond.
References
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Journal ArticleDOI
Bioinspired Electrocatalyst for Electrochemical Reduction of N2 to NH3 in Ambient Conditions.
Haohong Xian,Haoran Guo,Zhishu Chen,Guangsen Yu,Abdulmohsen Ali Alshehri,Khalid Ahmed Alzahrani,Feng Hao,Rui Song,Tingshuai Li +8 more
TL;DR: Fe2(MoO4)3 nanoparticles are reported as a non-noble metal electrocatalyst inspired by nitrogenase enzymes for electrochemically converting nitrogen to ammonia, which achieves a Faradic efficiency of 9.1% and an excellent NH3 yield of 18.16 μg h-1 mg-1cat.
Journal ArticleDOI
Stabilities of group-III phosphide (MP, M = B, Al, Ga and In) monolayers in oxygen and water environments.
Jie Wu,Jia-Hui Li,Yang-Xin Yu +2 more
TL;DR: This investigation theoretically provides environmental conditions for the experimental fabrication and practical application of semiconductor monolayers, and it is found that a water molecule dissociates on AlP monolayer with a dissociative energy barrier, but it can be stably adsorbed on the BP, GaP and InPmonolayers without the breakage of O-H bonds.
Journal ArticleDOI
Adding a new dimension to the chemistry of phosphorus and arsenic
Li-Ming Yang,Eric Ganz +1 more
TL;DR: This work predicts two novel highly stable free-standing 2D monolayers of P and As with exotic hypercoordination motifs and observations of buckling quenching of the magnetism in a 2D crystal add a new dimension to the chemistry of phosphorus and arsenic.
Journal ArticleDOI
A theoretical explanation of the effect of oxygen poisoning on industrial Haber-Bosch catalysts
TL;DR: In this paper, the effect of oxygen poisoning due to trace water content in the input gas stream has been investigated, and it has been shown that using a weaker-binding catalyst is one way to avoid oxygen poisoning if it is impractical to remove all water from the reactor.
Journal ArticleDOI
A nanorod FeP@phosphorus-doped carbon composite for high-performance lithium-ion batteries
TL;DR: An iron phosphide (FeP) nanorod and phosphorus-doped carbon composite (nanorod-FeP@P-C) was successfully fabricated through a two-step strategy.