High-throughput screening of transition-metal-atom-embedded parallel tetracyanoethylene 2D networks as single-atom electrocatalysts for ammonia synthesis and its …

D Deng, B Song, C Li, LM Yang - The Journal of Physical …, 2022 - ACS Publications
Electrosynthesis of ammonia under mild conditions has been impeded by the lack of high-
performance electrocatalysts. Inspired by the high activity and selectivity of single-atom …

Boosting Electrocatalytic Ammonia Synthesis from Nitrate with a Dual Active Site Three-Dimensional Copper Electrode

J Qin, J Zhang, Y Lu, N Liu, H Ma, Q Zhao… - ACS Sustainable …, 2023 - ACS Publications
Unbridled anthropogenic activities severely disrupt natural nitrogen cycles, leading to
significant environmental and energy-related issues, including the eutrophication of water …

Magnetic moment is an effective descriptor for electrocatalytic nitrogen reduction reaction on two-dimensional organometallic nanosheets

D Deng, LM Yang - ACS Applied Materials & Interfaces, 2023 - ACS Publications
Electrocatalytic reduction of nitrogen to ammonia (eNRR) under ambient condition is a
potential sustainable and promising alternative to the traditional Haber–Bosch process …

Electrochemical ammonia synthesis under ambient conditions using TM-embedded porphine-fused sheets as single-atom catalysts

Y Yao, SY Lv, G Li, LM Yang - Physical Chemistry Chemical Physics, 2023 - pubs.rsc.org
In this research, we systematically investigated the reaction mechanism and electrocatalytic
properties of transition metal anchored two-dimensional (2D) porphine-fused sheets (TM …

Ammonia synthesis using single-atom catalysts based on two-dimensional organometallic metal phthalocyanine monolayers under ambient conditions

CX Huang, G Li, LM Yang, E Ganz - ACS Applied Materials & …, 2020 - ACS Publications
We have identified three novel metal phthalocyanine (MPc, M= Mo, Re, and Tc) single-atom
catalyst candidates with excellent predicted performance for the production of ammonia from …

High-throughput screening to predict highly active dual-atom catalysts for electrocatalytic reduction of nitrate to ammonia

F Rehman, S Kwon, CB Musgrave III, M Tamtaji… - Nano Energy, 2022 - Elsevier
Ammonia is an essential chemical owing to its importance in fertilizer production and other
industrial applications. Electrocatalytic nitrate reduction to ammonia (NO 3 RR) holds great …

Unveiling the underlying mechanism of nitrogen fixation by a new class of electrocatalysts two-dimensional TM@ g-C4N3 monosheets

X Wang, LM Yang - Applied Surface Science, 2022 - Elsevier
The potential of TM atoms embedded gC 4 N 3 as a new class of electrocatalysts (TM@ gC
4 N 3, TM= 3d, 4d and 5d transition metal) towards nitrogen reduction reaction (NRR) were …

The rational design of single-atom catalysts for electrochemical ammonia synthesis via a descriptor-based approach

J Long, X Fu, J Xiao - Journal of materials chemistry A, 2020 - pubs.rsc.org
Single-atom catalysts (SACs) have been widely studied in electrocatalysis towards
renewable energy conversion. Herein, we present a general descriptor-based strategy for …

Computational screening of a single transition metal atom supported on the C 2 N monolayer for electrochemical ammonia synthesis

Z Wang, Z Yu, J Zhao - Physical Chemistry Chemical Physics, 2018 - pubs.rsc.org
The nitrogen reduction reaction (NRR) under ambient conditions using renewable energy is
a green and sustainable strategy for the synthesis of NH3, which is one of the most important …

High-loading intrinsic active sites for ammonia synthesis using efficient single-atom catalyst: 2D tungsten-porphyrin sheet

X Yao, ZW Chen, YR Wang, XY Lang, YF Zhu… - Applied Surface …, 2020 - Elsevier
Single-atom catalysts (SACs) with active sites of transition metal-nitrogen (TMN x) centers
are efficient for the electrochemical nitrogen reduction reaction (NRR), a sustainable …