First-principles design of highly-efficient earth-abundant electrocatalysts for hydrogen evolution reaction: TiF3 and its analogs
Source abstract
Abstract
Abstract Hydrogen evolution reaction (HER) plays an important role in water splitting to produce hydrogen. The high price of precious platinum-based catalysts that are the best HER electrocatalysts by now hampers the commercial application. Low-cost, earth-abundant and highly-efficient HER electrocatalysts are thus long-desired. On the basis of first-principles calculations, we investigated the HER electrocatalytic performance of the non-precious TiF3 and its analogs. Our calculations showed that TiF3 and WO3 can serve as efficient HER electrocatalysts with the overpotentials comparable to those of the platinum-based catalysts. To uncover the origins of electrocatalytic performance, we established a relationship between the surface adsorption ability of a material and its electronic structure. The low HER overpotentials, unique porous structure and high abundance in earth make these materials promising candidates for high-performance HER electrocatalysts.
Source: openaire · Quality: candidate unverified · Source record ↗
Research context
OpenAlex topics: Electrocatalysts for Energy Conversion · Advanced Photocatalysis Techniques · Advanced battery technologies research
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (54)
Show source-provided references
1. Alternative energy technologies10.1038/35104599 ↗
2. Combining theory and experiment in electrocatalysis: insights into materials design10.1126/science.aad4998 ↗
3. Sustainable hydrogen production10.1126/science.1103197 ↗
4. Design of electrocatalysts for oxygen- and hydrogen-involving energy conversion reactions10.1039/C4CS00470A ↗
5. Interfacial processes involving electrocatalytic evolution and oxidation of H2, and the role of chemisorbed H10.1016/S0013-4686(02)00329-8 ↗
6. Catalyzing the hydrogen evolution reaction (HER) with molybdenum sulfide nanomaterials10.1021/cs500923c ↗
7. Identification of active edge sites for electrochemical H2 evolution from MoS2 nanocatalysts10.1126/science.1141483 ↗
8. Mesoporous Iron sulfide for highly efficient electrocatalytic hydrogen evolution10.1021/jacs.7b07044 ↗
9. Charge mediated semiconducting-to-metallic phase transition in molybdenum disulfide monolayer and hydrogen evolution reaction in new 1T′ phase10.1021/acs.jpcc.5b04658 ↗
10. Activating catalytic inert basal plane of molybdenum disulfide to optimize hydrogen evolution activity via defect doping and strain engineering10.1021/acs.jpcc.6b04692 ↗
11. Highly active and durable nanostructured molybdenum carbide electrocatalysts for hydrogen production10.1039/c2ee23891h ↗
12. Mixed close-packed cobalt molybdenum nitrides as non-noble metal electrocatalysts for the hydrogen evolution reaction10.1021/ja4081056 ↗
13. NiP2 nanosheet arrays supported on carbon cloth: an efficient 3d hydrogen evolution cathode in both acidic and alkaline solutions10.1039/C4NR04866K ↗
14. Metallic WO2–carbon mesoporous nanowires as highly efficient electrocatalysts for hydrogen evolution reaction10.1021/jacs.5b01330 ↗
15. 2D MXenes: a new family of promising catalysts for the hydrogen evolution reaction10.1021/acscatal.6b02754 ↗
16. Activity origin and catalyst design principles for electrocatalytic hydrogen evolution on heteroatom-doped graphene10.1038/nenergy.2016.130 ↗
17. Hydrogen evolution by a metal-free electrocatalyst10.1038/ncomms4783 ↗
18. Metal-free graphitic carbon nitride as mechano-catalyst for hydrogen evolution reaction10.1016/j.jcat.2015.10.006 ↗
19. N-doped carbon-wrapped cobalt nanoparticles on N-doped graphene nanosheets for high-efficiency hydrogen production10.1021/acs.chemmater.5b00331 ↗
20. Dual tuning of Ni–Co–A (A = P, Se, O) nanosheets by anion substitution and holey engineering for efficient hydrogen evolution10.1021/jacs.8b01548 ↗
21. Cu3N and its analogs: a new class of electrodes for lithium ion batteries10.1039/C7TA02339A ↗
22. From ultrasoft pseudopotentials to the projector augmented-wave method10.1103/PhysRevB.59.1758 ↗
23. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set10.1103/PhysRevB.54.11169 ↗
24. Generalized gradient approximation for the exchange-correlation hole of a many-electron system10.1103/PhysRevB.54.16533 ↗
25. Generalized gradient approximation made simple10.1103/PhysRevLett.77.3865 ↗
26. Hybrid functionals based on a screened coulomb potential10.1063/1.1564060 ↗
27. Special points for Brillouin-zone integrations10.1103/PhysRevB.16.1746 ↗
28. Semiempirical Gga-type density functional constructed with a long-range dispersion correction10.1002/jcc.20495 ↗
29. A climbing image nudged elastic band method for finding saddle points and minimum energy paths10.1063/1.1329672 ↗
30. Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points10.1063/1.1323224 ↗
31. Electrolysis of water on oxide surfaces10.1016/j.jelechem.2006.11.008 ↗
32. Electrolysis of water on (oxidized) metal surfaces10.1016/j.chemphys.2005.05.038 ↗
33. A universal principle for a rational design of single-atom electrocatalysts10.1038/s41929-018-0063-z ↗
34. Über Titantrifluorid10.1002/zaac.19542750113 ↗
35. The structure of titanium oxydifluoride10.1107/S0365110X55000054 ↗
36. Power X-ray diffraction study of the rhombohedral to cubic phase transition in TiF310.1016/S0025-5408(01)00800-5 ↗
37. Rheniumtrioxyd. Über Die Kristallstruktur Des Rheniumtrioxyds10.1002/zaac.19322070113 ↗
38. New modifications of tungsten oxides
39. Über Niobtrifluorid10.1002/zaac.19552820105 ↗
40. The crystal structures of molybdenum trifluoride, MoF3, and tantalum trifluoride, TaF310.1107/S0365110X51000817 ↗
41. Ionic conductivity and dielectric relaxation of scandium fluoride
42. A Ti3+:TiO2/TiF3 hybrid with enhanced visible-light photocatalytic reactivity10.1039/C4CE00569D ↗
43. Effects of Ti-based catalysts and synergistic effect of Swcnts-TiF3 on hydrogen uptake and release from MgH210.1016/j.ijhydene.2014.03.183 ↗
44. Half-metallic TiF3: a potential anode material for Li-ion spin batteries10.1039/C7TA07092F ↗
45. A fast and robust algorithm for Bader decomposition of charge density10.1016/j.commatsci.2005.04.010 ↗
46. Trends in the exchange current for hydrogen evolution10.1149/1.1856988 ↗
47. Towards the computational design of solid catalysts10.1038/nchem.121 ↗
48. Superb alkaline hydrogen evolution and simultaneous electricity generation by Pt-decorated Ni3N nanosheets10.1002/aenm.201601390 ↗
49. Pt–Ni octahedral nanocrystals as a class of highly active electrocatalysts toward the hydrogen evolution reaction in an alkaline electrolyte10.1039/C6TA05411K ↗
50. Rational design of Pt-Ni-Co ternary alloy nanoframe crystals as highly efficient catalysts toward the alkaline hydrogen evolution reaction10.1039/C6NR04572C ↗
51. Synergistic effect of nano-Pt and Ni spine for her in alkaline solution: hydrogen spillover from nano-Pt to Ni spine10.1038/s41598-018-21396-9 ↗
52. Pt/Fe-NF electrode with high double-layer capacitance for efficient hydrogen evolution reaction in alkaline media10.1016/j.ijhydene.2017.02.055 ↗
53. Theoretical surface science and catalysis: calculations and concepts10.1016/S0360-0564(02)45013-4 ↗
54. N-doped graphitic carbon materials hybridized with transition metals (compounds) for hydrogen evolution reaction: understanding the synergistic effect from atomistic level10.1016/j.carbon.2018.03.043 ↗