A first-principles study on the interaction of biogas with noble metal (Rh, Pt, Pd) decorated nitrogen doped graphene as a gas sensor: A DFT study
Source abstract
Abstract
Abstract Density functional theory calculations are carried out to investigate the adsorption characteristics of methane (CH4), carbon dioxide (CO2), hydrogen (H2), hydrogen sulfide (H2S), nitrogen (N2), and oxygen (O2) on the surface of pyridine-like nitrogen doped graphene (PNG) as well as noble metal (Rh, Pt, Pd) decorated PNG to elaborate their potentials as gas sensors. The adsorption intensities of biogas on noble metal (Rh, Pt, Pd) decorated PNG are in the order of O2 > H2S> N2 > CH4 > CO2 > H2, which are corresponded to the order of their sensitivity on surface. Compared with biogas adsorption on pristine PNG, there exist higher adsorption ability, higher charge transfer and higher orbital hybridization upon adsorption on noble metal (Rh, Pt, Pd) decorated PNG. Consequently, the noble metal (Rh, Pt, Pd) decorated PNG can transform the existence of CH4, CO2, H2, H2S, N2, and O2 molecules into electrical signal and they could potentially be used as ideal sensors for detection of biogas in ambient situation.
Source: openaire · Quality: candidate unverified · Source record ↗
Research context
OpenAlex topics: Gas Sensing Nanomaterials and Sensors · Graphene research and applications · Advanced Thermoelectric Materials and Devices
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (47)
Show source-provided references
1. Agricultural non-point source pollution in China: causes and mitigation measures10.1007/s13280-012-0249-6 ↗
2. Industrialized animal production-a major source of nutrient and microbial pollution to aquatic ecosystems10.1023/A:1023690824045 ↗
3. Biogas: A promising renewable technology and its impact on rural households in Nepal10.1016/j.rser.2009.05.002 ↗
4. The likely adverse environmental impacts of renewable energy sources10.1016/S0306-2619(99)00077-X ↗
5. Occurrence and abatement of volatile sulfur compounds during biogas production10.1080/10473289.2004.10470953 ↗
6. Comparative study of the gasochromic performance of Pd/WO3 and Pt/WO3 nanotextured thin films for low concentration hydrogen sensing
7. Gas sensors using carbon nanomaterials: A review10.1016/j.snb.2012.11.014 ↗
8. DFT/CC investigation of physical adsorption on a graphite (0001) surface10.1039/c001155j ↗
9. Density-functional calculation of methane adsorption on graphite (0001)10.1103/PhysRevB.73.165407 ↗
10. Methane adsorption on graphene from first principles including dispersion interaction10.1016/j.susc.2011.01.012 ↗
11. Interaction of molecular and atomic hydrogen with (5, 5) and (6, 6) single-wall carbon nanotubes10.1063/1.1488595 ↗
12. Diffusion of H2 adsorbed on single-walled carbon nanotubes10.1103/PhysRevB.67.205409 ↗
13. Experimental probes of the molecular hydrogen–carbon nanotube interaction10.1016/S0921-4526(02)00994-8 ↗
14. CO2 adsorption in single-walled carbon nanotubes10.1016/S0009-2614(03)01124-2 ↗
15. Theoretical investigation of CO2 adsorption on graphene10.5012/bkcs.2013.34.10.3022 ↗
16. A review of dry (CO2) reforming of methane over noble metal catalysts10.1039/C3CS60395D ↗
17. Tight-binding study of hydrogen adsorption on palladium decorated graphene and carbon nanotubes10.1016/j.ijhydene.2009.12.155 ↗
18. (Pd, Ru, Rh, Pt, Au, Ag) doped graphene hybrids for electrocatalysis10.1039/c2nr31077e ↗
19. Chemisorption of NO on Pt-decorated graphene as modified nanostructure media: a first principles study10.1016/j.apsusc.2015.11.126 ↗
20. Electric field effect in atomically thin carbon films10.1126/science.1102896 ↗
21. Graphene-based chemical sensors10.1021/jz300358t ↗
22. One step synthesis of graphene oxide−magnetic nanoparticle composite10.1021/jp909756r ↗
23. Transition metal deposition on graphene and carbon nanotubes10.1166/jnn.2009.1557 ↗
24. Small Pd cluster adsorbed double vacancy defect graphene sheet for hydrogen storage: A first-principles study10.1016/j.ijhydene.2012.12.113 ↗
25. Palladium nanoparticles/defective graphene composites as oxygen reduction electrocatalysts: a first-principles study10.1021/jp2096983 ↗
26. Oxidation of Pdn (n=1–5) clusters on single vacancy graphene: A first-principles study10.1016/j.comptc.2013.07.029 ↗
27. Defects and impurities in graphene-like materials10.1016/S1369-7021(12)70045-7 ↗
28. A computational study of the adsorption of small Ag and Au nanoclusters on graphite10.1021/jp074969m ↗
29. Pyridinic N doped graphene: synthesis, electronic structure, and electrocatalytic property10.1039/c1jm10845j ↗
30. An all-electron numerical method for solving the local density functional for polyatomic molecules10.1063/1.458452 ↗
31. From molecules to solids with the DMol3 approach10.1063/1.1316015 ↗
32. Generalized gradient approximation made simple10.1103/PhysRevLett.77.3865 ↗
33. From ultrasoft pseudopotentials to the projector augmented-wave method10.1103/PhysRevB.59.1758 ↗
34. Self-consistent equations including exchange and correlation effects10.1103/PhysRev.140.A1133 ↗
35. Accurate and simple analytic representation of the electron-gas correlation energy10.1103/PhysRevB.45.13244 ↗
36. Special points for Brillouin-zone integrations10.1103/PhysRevB.13.5188 ↗
37. Density functional investigation of mercury and arsenic adsorption on nitrogen doped graphene decorated with palladium clusters: a promising heavy metal sensing material in farmland10.1016/j.apsusc.2016.12.084 ↗
38. Theoretical study of hydrogen adsorption on nitrogen doped graphene decorated with palladium clusters10.1016/j.ijhydene.2014.02.062 ↗
39. Transition-metal dispersion on carbon-doped boron nitride nanostructures: applications for high-capacity hydrogen storage10.1103/PhysRevB.86.045459 ↗
40. Computational studies on magnetism and the optical properties of transition metal embedded graphitic carbon nitride sheets10.1039/C4TC01385A ↗
41. Transition metal embedded two-dimensional C3N4–graphene nanocomposite: a multifunctional material10.1021/jp503367v ↗
42. Graphyne as a promising substrate for the noble-metal single-atom catalysts10.1016/j.carbon.2015.09.008 ↗
43. David · 2001
44. Nondissociative adsorption of H2 molecules in light-element-doped fullerenes10.1103/PhysRevLett.96.016102 ↗
45. Ab initio study of hydrogen adsorption on benzenoid linkers in metal-organic framework materials10.1088/0953-8984/19/38/386220 ↗
46. Clustering of Sc on SWNT and reduction of hydrogen uptake: ab-initio all-electron calculations10.1021/jp077264t ↗
47. Boron-based organometallic nanostructures: hydrogen storage properties and structure stability10.1021/nl072321f ↗