journal article·2025-05

Theoretical screening of single-metal atom deposited on 2D BC3N2 monolayers for NO electrocatalytic reduction to NH3

Wenlong Guo, Xinlin Tang, Haiyue Liao, Jia Peng, Xin Lian

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OpenAlex topics: Ammonia Synthesis and Nitrogen Reduction · Catalytic Processes in Materials Science · Hydrogen Storage and Materials

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References (49)

Show source-provided references
1. Pollution and exhaustibility of fossil fuels10.1016/0928-7655(94)90007-8 ↗
2. Transition metal vanadates electrodes in lithium-ion batteries: a holistic review10.1016/j.ensm.2020.10.023 ↗
3. An Earth-system perspective of the global nitrogen cycle10.1038/nature06592 ↗
4. Selective catalytic reduction of NO and NO2 at low temperatures10.1016/S0920-5861(02)00006-8 ↗
5. Selective catalytic reduction of NOx with NH3 by using novel catalysts: state of the art and future prospects10.1021/acs.chemrev.9b00202 ↗
6. Atomically Fe-doped MoS2-x with Fe-Mo dual sites for efficient electrocatalytic NO reduction to NH310.1016/j.apcatb.2022.122241 ↗
7. Single transition metal atoms anchored on defective MoS2 monolayers for the electrocatalytic reduction of nitric oxide into ammonia and hydroxylamine10.1021/acs.inorgchem.2c02247 ↗
8. Computational screening of efficient single-atom catalysts based on graphitic carbon nitride (g-C3N4) for nitrogen electroreduction10.1002/smtd.201800368 ↗
9. Single-atom catalysts: emerging multifunctional materials in heterogeneous catalysis
10. Screening of single-atom catalysts of transition metal supported on MoSe2 for high-efficiency nitrogen reduction reaction
11. Computational screening of high activity and selectivity TM/g-C3N4 single-atom catalysts for electrocatalytic reduction of nitrates to ammonia10.1021/acs.jpclett.1c03005 ↗
12. Electroreduction of nitrite to ammonia over a cobalt single-atom catalyst10.1021/acssuschemeng.3c07388 ↗
13. Computational screening of single-atom catalysts for direct electrochemical NH3 synthesis from NO on defective boron phosphide monolayer10.1016/j.apsusc.2022.155764 ↗
14. Cu@g-C3N4: an efficient single-atom electrocatalyst for NO electrochemical reduction with suppressed hydrogen evolution10.1021/acs.jpcc.9b08827 ↗
15. Electroreduction NO to NH3 over single metal atom anchored on pyrrole type defective graphene: a DFT study
16. Design and screening of a NORR electrocatalyst with co-coordinating active centers of the support and coordination atoms: a machine learning descriptor for quantifying eigen properties10.1039/D4TA00570H ↗
17. Transition‐metal borides (MBenes) as new high‐efficiency catalysts for nitric oxide electroreduction to ammonia by a high‐throughput approach10.1002/smll.202100776 ↗
18. Transition-metal single atom catalyst embedded in C2N for toxic-gas reduction reaction and selective gas-sensing application: Atomic-scale study10.1016/j.apsusc.2022.154037 ↗
19. Electric field effect in atomically thin carbon films10.1126/science.1102896 ↗
20. Prediction of stable BC3N2 monolayer from first-principles calculations: Stoichiometry, crystal structure, electronic and adsorption properties10.1016/j.cclet.2021.02.046 ↗
21. B4CN3 and B3CN4 monolayers as the promising candidates for metal-free spintronic materials10.1088/1367-2630/18/9/093021 ↗
22. Fullerene-like BCN thin films: A computational and experimental study10.1016/S0921-5107(04)00430-1 ↗
23. Single Mo atom supported on defective BC2N monolayers as promising electrochemical catalysts for nitrogen reduction reaction10.1016/j.apsusc.2021.149131 ↗
24. Two-dimensional BCN matrix inlaid with single-atom-Cu driven electrochemical nitrate reduction reaction to achieve sustainable industrial-grade production of ammonia
25. Computational screening of TMN4 based graphene-like BC6N for CO2 electroreduction to C1 hydrocarbon products
26. First-principles calculations on Rh loaded BC3N2 for understanding the mechanism of electrocatalytic reduction of CO2
27. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set10.1103/PhysRevB.54.11169 ↗
28. Projector augmented-wave method10.1103/PhysRevB.50.17953 ↗
29. Generalized gradient approximation made simple10.1103/PhysRevLett.77.3865 ↗
30. Semiempirical GGA-type density functional constructed with a long-range dispersion correction10.1002/jcc.20495 ↗
31. How copper catalyzes the electroreduction of carbon dioxide into hydrocarbon fuels10.1039/c0ee00071j ↗
32. A climbing image nudged elastic band method for finding saddle points and minimum energy paths10.1063/1.1329672 ↗
33. A grid-based Bader analysis algorithm without lattice bias10.1088/0953-8984/21/8/084204 ↗
34. Origin of the overpotential for oxygen reduction at a fuel-cell cathode10.1021/jp047349j ↗
35. VASPKIT: A user-friendly interface facilitating high-throughput computing and analysis using VASP code10.1016/j.cpc.2021.108033 ↗
36. A theoretical evaluation of possible transition metal electro-catalysts for N2 reduction10.1039/C1CP22271F ↗
37. Theoretical screening, regulation, and prediction of transition metal phthalocyanine electrocatalysts for NO reduction into NH310.1021/acs.jpcc.3c05006 ↗
38. High-throughput screening of effective dual atom catalysts for the nitric oxide reduction reaction10.1021/acs.jpclett.3c03105 ↗
39. R. Jacob, T. Doulassiramane, P. Ramanathan, Highly-selective Electrocatalytic Reduction of NO to NH3 using Cu Embedded WS2 Monolayer as Single‐atom Catalyst: A DFT Study, ChemPhysChem: e202400473.
40. Using ternary steric hindrance synergy of a defective MoS2 monolayer to manipulate the electrocatalytic mechanism toward nitric oxide reduction: a first-principles and machine learning study10.1039/D3TA00211J ↗
41. Enhancing electrocatalytic nitrate/nitric oxide reduction to NH3 on two-dimensional p-block InSe monolayer via defect engineering
42. The enhanced electro/photocatalytic activity for nitric oxide reduction to ammonia by B@g-C9N10 monolayer10.1016/j.matchemphys.2024.128914 ↗
43. Anchor single atom in h-BN assist NO synthesis NH3: a computational view10.1007/s12598-022-02059-1 ↗
44. A feasible strategy for identifying single‐atom catalysts toward electrochemical NO‐to‐NH3 conversion10.1002/smll.202102396 ↗
45. Coupling a main-group metal with a transition metal to create biatom catalysts for nitric oxide reduction10.1103/PhysRevApplied.19.024003 ↗
46. A theoretical descriptor for screening efficient NO reduction electrocatalysts from transition-metal atoms on N-doped BP monolayer10.1016/j.jcis.2022.05.034 ↗
47. The sabatier principle in electrocatalysis: basics, limitations, and extensions10.3389/fenrg.2021.654460 ↗
48. Theoretically identifying the electrocatalytic activity and mechanism of Zn doped 2D h-BN for nitrate reduction to NH310.1039/D2CC02105F ↗
49. Theoretical investigation of electrocatalytic reduction of nitrates to ammonia on highly efficient and selective g-C2N monolayer-supported single transition-metal atoms10.1021/acs.jpclett.3c00617 ↗