First-principle investigation of CO and CO2 adsorption on Fe-doped penta-graphene
Source abstract
Abstract
Abstract Penta-graphene (PG) has many excellent properties, where the large surface-to-volume ratio and indirect band gap are conducive to the adsorption of gas molecules. In this paper, the adsorption behaviors of CO and CO2 on Fe-doped PG are investigated by calculating the adsorption energy, charge transfer, adsorption distance, electron density, density of states, and partial density of states from first principles. The results show that different adsorption orientations of CO and CO2 have different adsorption behaviors. Compared with CO2, CO generally exhibits better adsorption properties under same conditions. In addition, the doping of Fe atom at different sites will have different effects on the adsorption behavior of the system. The formation of chemical bonds between molecule and substrate is induced when the Fe atom is doped at the sp2 hybridized carbon site. Our results are proposed to predict and understand the CO and CO2 adsorption properties of Fe-doped PG and would help in guiding experimentalists to develop better materials based on PG for efficient gas detection or sensing applications.
Source: openaire · Quality: candidate unverified · Source record ↗
Research context
OpenAlex topics: Graphene research and applications · Supercapacitor Materials and Fabrication · Advancements in Battery Materials
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (46)
Show source-provided references
1. Measurement of the elastic properties and intrinsic strength of monolayer graphene10.1126/science.1157996 ↗
2. Superior thermal conductivity of single-layer graphene10.1021/nl0731872 ↗
3. Diluted chirality dependence in edge rough graphene nanoribbon field-effect transistors10.1063/1.3147187 ↗
4. Strong nonlinear optical response of graphene in the terahertz regime10.1063/1.3205115 ↗
5. Graphene-based ultracapacitors10.1021/nl802558y ↗
6. Functionalized graphene sheets for polymer nanocomposites10.1038/nnano.2008.96 ↗
7. Materials for electrochemical capacitors10.1038/nmat2297 ↗
8. Low-frequency fluctuations in solids: 1 f noise10.1103/RevModPhys.53.497 ↗
9. Self-consistent-charge density-functional tight-binding method for simulations of complex materials properties10.1103/PhysRevB.58.7260 ↗
10. Edge state in graphene ribbons: nanometer size effect and edge shape dependence10.1103/PhysRevB.54.17954 ↗
11. Experimental observation of the quantum hall effect and berry’s phase in graphene10.1038/nature04235 ↗
12. Intercalation compounds of graphite10.1080/00018738100101367 ↗
13. Adsorption of H2O, NH3, CO, NO2, and NO on graphene: a first-principles study10.1103/PhysRevB.77.125416 ↗
14. Adsorption capacity of H2O, NH3, CO, and NO2 on the pristine graphene10.1063/1.4776239 ↗
15. Gas adsorption on graphene doped with B, N, Al, and S: a theoretical study10.1063/1.3272008 ↗
16. Penta-graphene: a new carbon allotrope10.1073/pnas.1416591112 ↗
17. Electronic and optical properties of novel carbon allotropes10.1016/j.carbon.2016.01.078 ↗
18. Enhanced thermoelectric properties of penta-graphene by strain effects process10.1088/2053-1591/aa9132 ↗
19. Penta-graphene: a promising anode material as the Li/Na-ion battery with both extremely high theoretical capacity and fast charge/discharge rate
20. Tuning the electronic and mechanical properties of penta-graphene via hydrogenation and fluorination10.1039/C6CP01092J ↗
21. Hydrogenation of penta-graphene leads to unexpected large improvement in thermal conductivity10.1021/acs.nanolett.6b01536 ↗
22. Doped penta-graphene and hydrogenation of its related structures: a structural and electronic DFT-d study10.1039/C6CP02781D ↗
23. Hydrogen adsorption on pristine, defected, and 3d-block transition metal-doped penta-graphene10.1016/j.ijhydene.2016.06.035 ↗
24. Band gap engineering in penta-graphene by substitutional doping: first-principles calculations
25. C. Feng, X.H. Luan, P. Zhang, J. Xiao, D.G. Yang, H.B. Qin, A first-principle study of the adsorption behavior of NO gas molecules on pristine and Al-doped penta-graphene, in: ICEPT, 2017, pp. 1138–1142.10.1109/ICEPT.2017.8046642 ↗
26. First-principles investigation of co adsorption on pristine, C-doped and N-vacancy defected hexagonal ALN nanosheets10.1016/j.apsusc.2018.01.040 ↗
27. Structure of CO2 monolayer on kcl (1 0 0)10.1016/j.apsusc.2015.02.049 ↗
28. First-principles study of CO and NO adsorption on transition metals doped (8, 0) boron nitride nanotube10.1016/j.apsusc.2012.03.048 ↗
29. A DFT investigation of CO adsorption on viiib transition metal-doped graphene sheets10.1016/j.spmi.2013.12.025 ↗
30. N-doped graphene as a nanostructure adsorbent for carbon monoxide: DFT calculations10.1080/00268976.2016.1145748 ↗
31. Theoretical study of the CO, NO, and N2 adsorptions on li-decorated graphene and boron-doped graphene10.1139/cjc-2017-0346 ↗
32. A first-principles study on gas sensing properties of graphene and Pd-doped graphene10.1016/j.apsusc.2015.03.068 ↗
33. Ab-initio investigation of adsorption of CO and CO2 molecules on graphene: role of intrinsic defects on gas sensing10.1016/j.apsusc.2016.10.052 ↗
34. DFT study of adsorption behavior of NO, CO, NO2, and NH3 molecules on graphene-like BC3: a search for highly sensitive molecular sensor10.1016/j.apsusc.2017.08.048 ↗
35. A new carbon allotrope: penta-graphene as a metal-free catalyst for CO oxidation10.1016/j.carbon.2016.12.054 ↗
36. Nitrogen-doped penta-graphene as a superior catalytic activity for CO oxidation10.1016/j.carbon.2018.02.064 ↗
37. The adsorption behavior of CO2 and CO on penta-graphene
38. First-principles investigations of metal (Cu, Ag, Au, Pt, Rh, Pd, Fe, Co, and Ir) doped hexagonal boron nitride nanosheets: stability and catalysis of CO oxidation10.1021/jp4055445 ↗
39. Adsorption of formaldehyde molecule on the intrinsic and Al-doped graphene: a first principle study10.1016/j.commatsci.2009.05.017 ↗
40. From molecules to solids with the DMol3 approach10.1063/1.1316015 ↗
41. Sorption and diffusion of water vapor and carbon dioxide in sulfonated polyaniline as chemical sensing materials10.3390/s16050606 ↗
42. Tuning the electronic properties and work functions of graphane/fully hydrogenated h-BN heterobilayers via heteronuclear dihydrogen bonding and electric field control10.1039/C6CP01541G ↗
43. Generalized gradient approximation made simple10.1103/PhysRevLett.77.3865 ↗
44. First-principles study of the effect of functional groups on polyaniline backbone10.1038/srep16907 ↗
45. Functionalization-induced changes in the structural and physical properties of amorphous polyaniline: a first-principles and molecular dynamics study10.1038/srep20621 ↗
46. Parallel solution of partial symmetric eigenvalue problems from electronic structure calculations10.1016/j.parco.2011.05.002 ↗