Mechanical bending induced catalytic activity enhancement of monolayer 1 T’-MoS2 for hydrogen evolution reaction
Source abstract
Abstract
In this paper, mechanisms behind enhancement of catalytic activity of MoS2 monolayer (three atomic layers) for hydrogen evolution reaction (HER) by mechanically applying bending strain were investigated using density functional theory. Results showed that with the increase of bending strains, the Gibbs free energy for hydrogen adsorption on the MoS2 mono-layer was decreased from 0.18 to -0.04 eV and to 0.13 eV for the bend strains applied along the zigzag and armchair directions, respectively.\ud The mechanism for the enhanced catalytic activity comes from the changes of density of electronic states near the Fermi energy level, which are induced by the changes of the Mo-S and Mo-Mo bonds upon bending. This report provides a new design methodology to improve the catalytic activity of catalysts based on two-dimensional transition metal dichalcogenides through a simple mechanical bending.
Source: openaire · Quality: candidate unverified · Source record ↗
Research context
OpenAlex topics: Electrocatalysts for Energy Conversion · MXene and MAX Phase Materials · 2D Materials and Applications
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (50)
Show source-provided references
1. An YR, Fan XL, Luo ZF, Lau WM (2017) Nanopolygons of monolayer MS2: best morphology and size for HER catalysis. Nano Lett 17:368–37610.1021/acs.nanolett.6b04324 ↗
2. Capitani F, Höppner M, Joseph B, Malavasi L, Artioli GA, Baldassarre L, Perucchi A, Piccinini M, Lupi S, Dore P (2013) Combined experimental and computational study of the pressure dependence of the vibrational spectrum of solid picene C22H14. Phys Rev B 88:4745–475110.1103/PhysRevB.88.144303 ↗
3. Chen X, Wang Z, Qiu Y, Zhang J, Liu G, Zheng W, Feng W, Cao W, Hu P, Hu W (2016) Controlled growth of vertical 3D MoS2(1−x)Se2x nanosheets for an efficient and stable hydrogen evolution reaction. J Mater Chem A 4:18060–1806610.1039/C6TA07904K ↗
4. Chou SS, Sai N, Lu P, Coker EN, Liu S, Artyushkova K, Luk TS, Kaehr B, Brinker CJ (2015) Understanding catalysis in a multiphasic two-dimensional transition metal dichalcogenide. Nat Commun 6:831110.1038/ncomms9311 ↗
5. Deng J, Yuan W, Ren P, Wang Y, Deng D, Zhang Z, Bao X (2014) High-performance hydrogen evolution electrocatalysis by layer-controlled MoS2 nanosheets. RSC Adv 4:34733–3473810.1039/C4RA05614K ↗
6. Deng J, Li H, Xiao J, Tu Y, Deng D, Yang H, Tian H, Li J, Ren P, Bao X (2015) Triggering the electrocatalytic hydrogen evolution activity of the inert two-dimensional MoS2 surface via single-atom metal doping. Energy Environ Sci 8:1594–160110.1039/C5EE00751H ↗
7. Dunn S (2002) Hydrogen futures: toward a sustainable energy system. Int J Hydrogen Ene 27:235–26410.1016/S0360-3199(01)00131-8 ↗
8. Enyashin AN, Yadgarov L, Houben L, Popov I, Weidenbach M, Tenne R, Bar-Sadan M, Seifert G (2011) New route for stabilization of 1T-WS2 and MoS2 phases. J Phys Chem C 115:24586–2459110.1021/jp2076325 ↗
9. Fang YH, Liu ZP (2009) Surface phase diagram and oxygen coupling kinetics on flat and stepped Pt surfaces under electrochemical potentials. J Phys Chem C 113:9765–977210.1021/jp901091a ↗
10. Gao MR, Liang JX, Zheng YR, Xu YF, Jiang J, Gao Q, Li J, Yu SH (2015a) An efficient molybdenum disulfide/cobalt diselenide hybrid catalyst for electrochemical hydrogen generation. Nat Commun 6:36666
11. Gao G, Jiao Y, Ma F, Jiao Y, Waclawik E, Du A (2015b) Charge mediated semiconducting-to-metallic phase transition in molybdenum disulfide monolayer and hydrogen evolution reaction in new 1T′-phase. J Phys Chem C 119:13124–1312810.1021/acs.jpcc.5b04658 ↗
12. Greeley J, Jaramillo TF, Bonde J, Chorkendorff IB, Nørskov JK (2006) Computational high-throughput screening of electrocatalytic materials for hydrogen evolution. Nat Mater 5:909–91310.1038/nmat1752 ↗
13. He K, Poole C, Mak KF, Shan J (2013) Experimental demonstration of continuous electronic structure tuning via strain in atomically thin MoS2. Nano Lett 13:2931–293610.1021/nl4013166 ↗
14. Hu T, Li R, Dong J (2013) A new (2×1) dimerized structure of monolayer 1T-molybdenum disulfide, studied from first principles calculations. J Chem Phys 139:17470210.1063/1.4827082 ↗
15. Jaramillo TF, Jørgensen KP, Bonde J, Nielsen JH, Horch S, Chorkendorff I (2007) Identification of active edge sites for electrochemical H2 evolution from MoS2 nanocatalysts. Science 317:100–10210.1126/science.1141483 ↗
16. Jiang L, Myer B, Tellefsen K, Pau S (2009) A planar microfabricated electrolyzer for hydrogen and oxygen generation. J Power Sources 188:256–26010.1016/j.jpowsour.2008.11.099 ↗
17. Jiao Y, Zheng Y, Jaroniec M, Qiao SZ (2015) Design of electrocatalysts for oxygen- and hydrogen-involving energy conversion reactions. Chem Soc Rev 44:2060–208610.1039/C4CS00470A ↗
18. Kresse G, Furthmüller J (1996) Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys Rev B 54:11169–1118610.1103/PhysRevB.54.11169 ↗
19. Kye J, Shin M, Lim B, Jang JW, Oh I, Hwang S (2013) Platinum monolayer electrocatalyst on gold nanostructures on silicon for photoelectrochemical hydrogen evolution. ACS Nano 7:6017–602310.1021/nn401720x ↗
20. Laursen AB, Kegnæs S, Dahl S, Chorkendorff I (2012) Molybdenum sulfides-efficient and viable materials for electro - and photoelectrocatalytic hydrogen evolution. Energy Environ Sci 5:5577–559110.1039/c2ee02618j ↗
21. Lee JH, Jang WS, Han SW, Baik HK (2014) Efficient hydrogen evolution by mechanically strained MoS2 nanosheets. Langmuir 30:9866–987310.1021/la501349k ↗
22. Li Y, Wang H, Xie L, Liang Y, Hong G, Dai H (2011) MoS2 nanoparticles grown on graphene: an advanced catalyst for the hydrogen evolution reaction. J Am Chem Soc 133:7296–729910.1021/ja201269b ↗
23. Li BB, Qiao SZ, Zheng XR, Yang XJ, Cui ZD, Zhu SL, Li ZY, Liang YQ (2015) Pd coated MoS2 nanoflowers for highly efficient hydrogen evolution reaction under irradiation. J Power Sources 284:68–7610.1016/j.jpowsour.2015.03.021 ↗
24. Lin YC, Dumcenco DO, Huang YS, Suenaga K (2014) Atomic mechanism of the semiconducting-to-metallic phase transition in single-layered MoS2. Nat Nanotech 9:391–39610.1038/nnano.2014.64 ↗
25. Lloyd D, Liu X, Christopher JW, Cantley L, Wadehra A, Kim BL, Goldberg BB, Swan AK, Bunch JS (2016) Band gap engineering with ultralarge biaxial strains in suspended monolayer MoS2. Nano Lett 16:5836–584110.1021/acs.nanolett.6b02615 ↗
26. Nørskov JK, Bligaard T, Logadottir A, Kitchin JR, Chen JG, Pandelov S, Stimming U (2005) Trends in the exchange current for hydrogen evolution. J Electroch Soc 152:J2310.1149/1.1856988 ↗
27. Pack JD, Monkhorst HJ (1977) "special points for Brillouin-zone integrations"- a reply. Phys Rev B 16:1748–174910.1103/PhysRevB.16.1748 ↗
28. Pan H (2014) Metal dichalcogenides monolayers: novel catalysts for electrochemical hydrogen production. Sci Rep 4:534810.1038/srep05348 ↗
29. Pan H (2016) Tension-enhanced hydrogen evolution reaction on vanadium disulfide monolayer. Nanoscale Res Lett 11:11310.1186/s11671-016-1329-5 ↗
30. Pan H, Feng YP, Lin J (2010) Enhancement of hydrogen evolution on tungsten doped platinum. J Comput Theo Nanosci 7:547–55110.1166/jctn.2010.1392 ↗
31. Perdew JP, Burke K, Ernzerhof M (1996) Generalized gradient approximation made simple. Phys Rev Lett 77:386510.1103/PhysRevLett.77.3865 ↗
32. Putungan DB, Lin SH, Kuo JL (2015) A first-principles examination of conducting monolayer 1T'-MX2 (M = Mo, W; X = S, se, Te): promising catalysts for hydrogen evolution reaction and its enhancement by strain. Phys Chem Chem Phys 17:21702–2170810.1039/C5CP03799A ↗
33. Qian X, Liu J, Fu L, Li J (2014) Quantum spin hall effect in two-dimensional transition metal dichalcogenides. Science 346:1344–134710.1126/science.1256815 ↗
34. Sahoo MPK, Wang J, Zhang Y, Shimada T, Kitamura T (2016) Modulation of gas adsorption and magnetic properties of monolayer-MoS2 by antisite defect and strain. J Phys Chem C 120:14113–1412110.1021/acs.jpcc.6b03284 ↗
35. Schmickler W, Trasatti S (2006) Comment on Trends in the Exchange Current for Hydrogen Evolution. J Electrochem Soc 153:L3110.1149/1.2358294 ↗
36. Skulason E, Karlberg GS, Rossmeisl J, Bligaard T, Greeley J, Jonsson H, Norskov JK (2007) Density functional theory calculations for the hydrogen evolution reaction in an electrochemical double layer on the Pt(111) electrode. Phys Chem Chem Phys 9:3241–325010.1039/B700099E ↗
37. Skúlason E, Tripkovic V, Björketun ME, Gudmundsdóttir S, Karlberg G, Rossmeisl J, Bligaard T, Jónsson H, Nørskov JK (2010) Comment on Trends in the Exchange Current for Hydrogen Evolution. J Electrochem Soc 153:L31
38. Song I, Park C, Choi HC (2015) Synthesis and properties of molybdenum disulphide: from bulk to atomic layers. RSC Adv 5:7495–751410.1039/C4RA11852A ↗
39. Tang Q, Jiang D (2016) Mechanism of hydrogen evolution reaction on 1T-MoS2 from first principles. ACS Catal 6:4953–496110.1021/acscatal.6b01211 ↗
40. Tong CJ, Zhang H, Zhang YN, Liu H, Liu LM (2014) New manifold two-dimensional single-layer structures of zinc-blende compounds. J Mater Chem A 2:17971–1797810.1039/C4TA03944K ↗
41. Tsai C, Abild-Pedersen F, Norskov JK (2014) Tuning the MoS2 edge-site activity for hydrogen evolution via support interactions. Nano Lett 14:1381–138710.1021/nl404444k ↗
42. Tsai C, Chan K, Nørskov JK, Abild-Pedersen F (2015a) Rational design of MoS2 catalysts: tuning the structure and activity via transition metal doping. Catal Sci Technol 5:246–25310.1039/C4CY01162G ↗
43. Tsai C, Chan K, Nørskov JK, Abild-Pedersen F (2015b) Theoretical insights into the hydrogen evolution activity of layered transition metal dichalcogenides. Surf Sci 640:133–14010.1016/j.susc.2015.01.019 ↗
44. Voiry D, Yamaguchi H, Li J, Silva R, Alves DC, Fujita T, Chen M, Asefa T, Shenoy VB, Eda G, Chhowalla M (2013a) Enhanced catalytic activity in strained chemically exfoliated WS2 nanosheets for hydrogen evolution. Nat Mater 12:850–85510.1038/nmat3700 ↗
45. Voiry D, Salehi M, Silva R, Fujita T, Chen M, Asefa T, Shenoy VB, Eda G, Chhowalla M (2013b) Conducting MoS2 nanosheets as catalysts for hydrogen evolution reaction. Nano Lett 13:6222–622710.1021/nl403661s ↗
46. Wang H, Tsai C, Kong D, Chan K, Abild-Pedersen F, Nørskov JK, Cui Y (2015) Transition-metal doped edge sites in vertically aligned MoS2 catalysts for enhanced hydrogen evolution. Nano Res 8:566–57510.1007/s12274-014-0677-7 ↗
47. Wypych F, Schollhorn R (1992) 1T-MoS2, a new metallic modification of molybdenum disulfide. J Chem Soc, Chem Commun 1386-138810.1039/C39920001386 ↗
48. Xia X, Zhao X, Ye W, Wang C (2014) Highly porous ag-Ag2S/MoS2 with additional active sites synthesized by chemical etching method for enhanced electrocatalytic hydrogen evolution. Electrochim Acta 142:173–18110.1016/j.electacta.2014.07.129 ↗
49. Zhang T, Anderson AB (2007) Hydrogen oxidation and evolution on platinum electrodes in base: theoretical study. J Phys Chem C 111:8644–864810.1021/jp070125r ↗
50. Zhang J, Sasaki K, Sutter E, Adzic RR (2007) Stabilization of platinum oxygen-reduction electrocatalysts using gold clusters. Science 315:220–22210.1126/science.1134569 ↗