Formaldehyde gas sensing properties of transition metal-doped graphene: a first-principles study
Source abstract
Abstract
The formaldehyde gas sensing properties of transition metal-doped graphene have been systematically investigated by first-principles calculations. The optimized geometries of transition metal-doped graphene with and without HCHO adsorption, adsorption energies, charge transfers and magnetic moments are obtained for various doped graphene systems. The calculated results show that Co-, Ni-, Cu-, Zn-, Pd- and Ag-doped systems have moderate adsorption energies, implying their potential applications as HCHO sensors. The two-probe sensor devices consisting of the central scattering region and pristine graphene electrodes with the armchair or zigzag transport directions are built, and the spin-polarized current–voltage curves are calculated by the non-equilibrium Green’s function method within the framework of density functional theory. For the Cu-, Zn- and Ag-doped systems, the average sensor response is over 80%, 40% and 290%, respectively. In particular, the Cu- and Ag-doped graphene devices have the highest value of response over 200% and 900% at low voltages, indicating a short response time and high sensitivity of these devices. The present study provides a theoretical basis for exploring practical applications of the transition metal-functionalized graphene as superior HCHO gas sensors.
Source: openaire · Quality: candidate unverified · Source record ↗
Research context
OpenAlex topics: Gas Sensing Nanomaterials and Sensors · Graphene research and applications · Electrochemical Analysis and Applications
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (54)
Show source-provided references
1. Cockcroft DW, Hoeppner VH, Dolovtch J (1982) Occupational asthma caused by cedar urea formaldehyde particle board. Chest 82:49–5310.1378/chest.82.1.49 ↗
2. Tang X, Bai Y, Duong A, Smith MT, Li L, Zhang L (2009) Formaldehyde in China: production, consumption, exposure levels, and health effects. Environ Int 35:1210–122410.1016/j.envint.2009.06.002 ↗
3. Grammer LC, Harris KE, Cugell DW, Patterson R (1993) Evaluation of a worker with possible formaldehyde-induced asthma. J Allergy Clin Immun 92:29–3310.1016/0091-6749(93)90033-C ↗
4. Dou K, Chen G, Yu F et al (2017) Bright and sensitive ratiometric fluorescent probe enabling endogenous FA imaging and mechanistic exploration of indirect oxidative damage due to FA in various living systems. Chem Sci 8:7851–786110.1039/C7SC03719H ↗
5. Chung PR, Tzeng CT, Ke MT, Lee CY (2013) Formaldehyde gas sensors: a review. Sensors 13:4468–448410.3390/s130404468 ↗
6. Barsan ME (2007) NIOSH pocket guide to chemical hazards. Department of Health and Human Services, Centers for Disease Control and Prevention, National Institute for Occupational Safety and Health, DHHS (NIOSH) Publication No 40: 354–355
7. Li Y, Gao W, Ci L, Wang C, Ajayan PM (2010) Catalytic performance of Pt nanoparticles on reduced graphene oxide for methanol electro-oxidation. Carbon 48:1124–113010.1016/j.carbon.2009.11.034 ↗
8. Wang Y, Shi Z, Huang Y, Ma Y, Wang C, Chen M, Chen Y (2009) Supercapacitor devices based on graphene materials. J Phys Chem C 113:13103–1310710.1021/jp902214f ↗
9. Yoo EJ, Kim J, Hosono E, Zhou H-s, Kudo T, Honma I (2008) Large Reversible Li Storage of Graphene Nanosheet Families for Use in Rechargeable Lithium Ion Batteries. Nano Lett 8:2277–228210.1021/nl800957b ↗
10. Yoon HJ, Jun JH, Yang JH, Zhou Z, Yang SS, Cheng MM-C (2011) Carbon dioxide gas sensor using a graphene sheet. Sens Actuators B 157:310–31310.1016/j.snb.2011.03.035 ↗
11. Zhang B, Cui T (2011) An ultrasensitive and low-cost graphene sensor based on layer-by-layer nano self-assembly. Appl Phys Lett 98:07311610.1063/1.3557504 ↗
12. Tian Y, Xu D, Chu K, Wei Z, Liu W (2019) Metal-free N, S co-doped graphene for efficient and durable nitrogen reduction reaction. J Mater Sci 54:9077–9088. https://doi.org/10.1007/s10853-019-03538-010.1007/s10853-019-03538-0 ↗
13. Wang M, Chen L, Zhou J, Xu L, Li X, Li L, Li X (2019) First-principles calculation of quantum capacitance of metals doped graphenes and nitrogen/metals co-doped graphenes: designing strategies for supercapacitor electrodeselectrodes. J Mater Sci 54:483–492. https://doi.org/10.1007/s10853-018-2840-010.1007/s10853-018-2840-0 ↗
14. Giovanni M, Poh HL, Ambrosi A et al (2012) Noble metal (Pd, Ru, Rh, Pt, Au, Ag) doped graphene hybrids for electrocatalysis. Nanoscale 4:5002–500810.1039/c2nr31077e ↗
15. Hu X, Meng F (2016) Structure and gap opening of graphene with Fe doped bridged trivacancy. Comput Mater Sci 117:65–7010.1016/j.commatsci.2015.12.025 ↗
16. Krasheninnikov AV, Lehtinen PO, Foster AS, Pyykko P, Nieminen RM (2009) Embedding transition-metal atoms in graphene: structure, bonding, and magnetism. Phys Rev Lett 102:12680710.1103/PhysRevLett.102.126807 ↗
17. Zhou M, Lu Y-H, Cai Y-Q, Zhang C, Feng Y-P (2011) Adsorption of gas molecules on transition metal embedded graphene: a search for high-performance graphene-based catalysts and gas sensors. Nanotechnology 22:38550210.1088/0957-4484/22/38/385502 ↗
18. Pi K, Mccreary K, Bao W et al (2009) Electronic doping and scattering by transition metals on graphene. Phys Rev B 80:07540610.1103/PhysRevB.80.075406 ↗
19. Batzill M (2012) The surface science of graphene: metal interfaces, CVD synthesis, nanoribbons, chemical modifications, and defects. Surf Sci Rep 67:83–11510.1016/j.surfrep.2011.12.001 ↗
20. Voloshina E, Dedkov Y (2012) Graphene on metallic surfaces: problems and perspectives. Phys Chem Chem Phys 14:13502–1351410.1039/c2cp42171b ↗
21. Ma L, Zhang J-M, Xu K-W, Ji V (2015) A first-principles study on gas sensing properties of graphene and Pd-doped graphene. Appl Surf Sci 343:121–12710.1016/j.apsusc.2015.03.068 ↗
22. Zhou X, Tian WQ, Wang X-L (2010) Adsorption sensitivity of Pd-doped SWCNTs to small gas molecules. Sens Actuators B Chem 151:56–6410.1016/j.snb.2010.09.054 ↗
23. Yoosefian M, Raissi H, Mola A (2015) The hybrid of Pd and SWCNT (Pd loaded on SWCNT) as an efficient sensor for the formaldehyde molecule detection: a DFT study. Sens Actuators B Chem 212:55–6210.1016/j.snb.2015.02.004 ↗
24. Qiao J, Guo Y, Song J, Zhang Y, Sun T, Shuang S, Dong C (2013) Synthesis of a palladium-graphene material and its application for formaldehyde determination. Anal Lett 46:1454–146510.1080/00032719.2012.751543 ↗
25. Gao G-Y, Guo D-J, Li H-L (2006) Electrocatalytic oxidation of formaldehyde on palladium nanoparticles supported on multi-walled carbon nanotubes. J Power Sources 162:1094–109810.1016/j.jpowsour.2006.07.057 ↗
26. Niu F, Yi Q (2011) A novel nanoporous palladium catalyst for formaldehyde electro-oxidation in alkaline media. Rare Met 30:102–10510.1007/s12598-011-0248-y ↗
27. Tang S, Zhu J (2014) Structural and electronic properties of Pd-decorated graphene oxides and their effects on the adsorption of nitrogen oxides: insights from density functional calculations. RSC Adv 4:2308410.1039/C4RA03910F ↗
28. Xiao W, Zeng R, Cheng L, Wang JW, Jiang LJ, Wang LG (2015) Tunable catalytic reactivity of small palladium clusters supported on graphene: a first-principles study. RSC Adv 5:6186110.1039/C5RA11352K ↗
29. Li Y, Sun X, Zhou L, Ning P, Tang L (2019) Density functional theory analysis of selective adsorption of AsH3 on transition metal-doped graphene. J Mol Model 25:14510.1007/s00894-019-3991-x ↗
30. Promthong N, Tabtimsai C, Rakrai W et al (2020) Transition metal-doped graphene nanoflakes for CO and CO2 storage and sensing applications: a DFT study. Struct Chem 31:2237–224710.1007/s11224-020-01579-9 ↗
31. Zhao D, Fan X, Luo Z, An Y, Hu Y (2018) Enhanced gas-sensing performance of graphene by doping transition metal atoms: a first-principles study. Phys Lett A 382:2965–297310.1016/j.physleta.2018.06.046 ↗
32. Zhang T, Sun H, Wang F, Zhang W et al (2017) (2017) Adsorption of phosgene molecule on the transition metal-doped graphene: first principles calculations. Appl Surf Sci 425:340–35010.1016/j.apsusc.2017.06.229 ↗
33. Chen X, Xu L, Liu L-L, Zhao L-S, Chen C-P, Zhang Y, Wang X-C (2017) Adsorption of formaldehyde molecule on the pristine and transition metal doped graphene: first-principles study. Appl Surf Sci 396:1020–102510.1016/j.apsusc.2016.11.080 ↗
34. Shao L, Chen G, Ye H, Wu Y, Qiao Z, Zhu Y, Niu H (2013) Sulfur dioxide adsorbed on graphene and heteroatom-doped graphene: a first-principles study. Europ Phys J B 86:5410.1140/epjb/e2012-30853-y ↗
35. Shi LB, Wang YP, Dong HK (2015) First-principle study of structural, electronic, vibrational and magnetic properties of HCN adsorbed graphene doped with Cr, Mn and Fe. Appl Surf Sci 329:330–33610.1016/j.apsusc.2014.12.172 ↗
36. Kresse G, Furthmüller J (1996) Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys Rev B 54:1116910.1103/PhysRevB.54.11169 ↗
37. Kresse G, Furthmüller J (1996) Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set. Comput Mater Sci 6:15–5010.1016/0927-0256(96)00008-0 ↗
38. Kresse G, Joubert D (1999) From ultrasoft pseudopotentials to the projector augmented-wave method. Phys Rev B 59:175810.1103/PhysRevB.59.1758 ↗
39. Perdew JP, Burke K, Ernzerhof M (1996) Generalized gradient approximation made simple. Phys Rev Lett 77:386510.1103/PhysRevLett.77.3865 ↗
40. Grimme S (2006) Semiempirical GGA-type density functional constructed with a long-range dispersion correction. J Comput Chem 27:1787–179910.1002/jcc.20495 ↗
41. Zhou J, Wang Q, Sun Q, Chen X, Kawazoe Y, Jena P (2009) Ferromagnetism in semihydrogenated graphene sheet. Nano Lett 9:3867–387010.1021/nl9020733 ↗
42. Henkelman G, Arnaldsson A, Jónsson H (2006) A fast and robust algorithm for Bader decomposition of charge density. Comput Mater Sci 36:354–36010.1016/j.commatsci.2005.04.010 ↗
43. Tang W, Sanville E, Henkelman G (2009) A grid-based Bader analysis algorithm without lattice bias. J Phys Condens Matter 21:08420410.1088/0953-8984/21/8/084204 ↗
44. Taylor J, Guo H, Wang J (2001) Ab initio modeling of quantum transport properties of molecular electronic devices. Phys Rev B 63:24540710.1103/PhysRevB.63.245407 ↗
45. Brandbyge M, Mozos J-L, Ordejón P, Taylor J, Stokbro K (2006) Density-functional method for nonequilibrium electron transport. Phys Rev B 65:16540110.1103/PhysRevB.65.165401 ↗
46. Datta S (2005) Quantum transport: atom to transistor. Cambridge University Press, New York10.1017/CBO9781139164313 ↗
47. Büttiker M, Imry Y, Landauer R, Pinhas S (1985) Generalized many-channel conductance formula with application to small rings. Phys Rev B 31:620710.1103/PhysRevB.31.6207 ↗
48. Düzenli D (2016) A Comparative density functional study of hydrogen peroxide adsorption and activation on the graphene surface doped with N, B, S, Pd, Pt, Au, Ag, and Cu atoms. J Phys Chem C 120:20149–2015710.1021/acs.jpcc.6b06131 ↗
49. Cortés-Arriagada D, Villegas-Escobar N, Miranda-Rojas S, Toro-Labbé A (2017) Adsorption/desorption process of formaldehyde onto iron doped graphene: a theoretical exploration from density functional theory calculations. Phys Chem Chem Phys 19:4179–418910.1039/C6CP07710B ↗
50. Kou L, Frauenheim T, Chen C (2014) Phosphorene as a superior gas sensor: selective adsorption and distinct I-V response. J Phys Chem Lett 5:2675–268110.1021/jz501188k ↗
51. Ray SJ (2016) First-principles study of MoS2, phosphorene and graphene based single electron transistor for gas sensing applications. Sens Actuators B 222:492–49810.1016/j.snb.2015.08.039 ↗
52. Pang J, Yang Q, Ma X, Wang L, Tan C, Xiong D, Ye H, Chen X (2017) DFT coupled with NEGF study of ultra-sensitive HCN and HNC gases detection and distinct I-V response based on phosphorene. Phys Chem Chem Phys 19:30852–3086010.1039/C7CP03941G ↗
53. Lee K, Gatensby R, McEvoy N, Hallam T, Duesber GS (2013) High performance sensors based on molybdenum disulfide thin films. Adv Mater 25:6699–670210.1002/adma.201303230 ↗
54. Yang S, Jiang C, Wei S-H (2017) Gas sensing in 2D materials. Appl Phys Rev 4:02130410.1063/1.4983310 ↗