Applied Chemical Engineering (Transferred)

The selective hydrogen production from methanol on the graphitic-like gallium nitride (GaN) and carbon doped gallium nitride (C–GaN) nanosheets has been challenged using the density functional theory (DFT) method. In this work, we report that GaN and C-doped GaN can catalyze the direct producing hydrogen (H₂) of methanol (CH₃OH) through Langmuir adsorption. The changes of charge density have shown a more important charge transfer for C-doped GaN compared to GaN which act both as the electron acceptor while CH₃OH molecules in water act as the stronger electron donors through adsorption on the GaN and C-doped GaN surfaces. The adsorption of CH₃OH molecules on the GaN and C-doped GaN surfaces represented spin polarization in the GaN and C-doped GaN which can be employed as thee magnetic sensors for running the reaction of H₂ producing. The partial electron density states based on “PDOS” graphs have explained that the CH₃OH states in both of GaN and C-doped GaN nanosheets, respectively, have more conduction bands between −5 eV to −10 eV. The simulated distribution functions of CH₃O@GaN and CH₃O@C–GaN complexes exhibits that the bond lengths of O–Ga in CH₃O–GaN complex is 1.99 Å and O–C in CH₃O–C–GaN complex is 1.43 Å. Besides, the plot for electric potential versus atomic charge has been shown around carbon doping of the GaN which presents the electron accepting characteristics of this element via the electron donor of oxygen atom of hydroxyl group in CH₃OH with linear relation coefficient of R² = 0.9948. GaN and C–GaN nanosheets seem to have enough efficiency for adsorption CH₃OH molecules through charge transfer from oxygen to the gallium and carbon elements due to intra-atomic and interatomic interactions.

1. Ikawa Y, Lee K, Ao JP, Ohno Y. Two-dimensional device simulation of AlGaN/GaN heterojunction FET side-gating effect. Japanese Journal of Applied Physics 2014; 53: 114302. doi: 10.7567/JJAP.53.114302

2. Podolska A, Seeber RM, Mishra UK, et al. Detection of biological reactions by AlGaN/GaN biosensor. In: Proceedings of COMMAD 2012; 12–14 December 2012; Melbourne, VIC, Australia. pp. 75–76.

3. Mollaamin F, Monajjemi M. Graphene-based resistant sensor decorated with Mn, Co, Cu for nitric oxide detection: Langmuir adsorption & DFT method. Sensor Review 2023; 43(4): 266–279. doi:10.1108/SR-03-2023-0040

4. Pearton SJ, Kang BS, Kim SK, et al. GaN-based diodes and transistors for chemical, gas, biological and pressure sensing. Journal of Physics: Condensed Matter 2004; 16: R961–R994. doi: 10.1088/0953-8984/16/29/R02

5. Mollaamin F, Monajjemi M, Salemi S, Baei MT. A dielectric effect on normal mode analysis and symmetry of BNNT nanotube. Fullerenes, Nanotubes and Carbon Nanostructures 2011; 19(3): 182–196, doi: 10.1080/15363831003782932

6. Monajjemi M, Mahdavian L, Mollaamin F, Khaleghian M. Interaction of Na, Mg, Al, Si with carbon nanotube (CNT): NMR and IR study. Russian Journal of Inorganic Chemistry 2009; 54: 1465–1473. doi: 10.1134/S0036023609090216

7. Mollaamin F, Monajjemi M. Harmonic linear combination and normal mode analysis of semiconductor nanotubes vibrations. Journal of Computational and Theoretical Nanoscience 2015; 12(6): 1030–1039. doi: 10.1166/jctn.2015.3846

8. Yong Y, Jiang H, Li X, et al. The cluster-assembled nanowires based on M12N12 (M = Al and Ga) clusters as potential gas sensors for CO, NO, and NO2 detection. Physical Chemistry Chemical Physics 2016; 18(31): 21431–21441. doi: 10.1039/C6CP02931K

9. Monajjemi M, Farahani N, Mollaamin F. Thermodynamic study of solvent effects on nanostructures: Phosphatidylserine and phosphatidylinositol membranes. Physics and Chemistry of Liquids 2012; 50: 161–172. doi: 10.1080/00319104.2010.527842

10. Mollaamin F, Monajjemi M. Tribocorrosion framework of (Iron, Nickel, Zinc)-doped graphene nanosheet: New sights into sulfur dioxide and hydrogen sulfide removal using DFT/TD-DFT methods. Journal of Bio- and Tribo-Corrosion 2023; 9: 47. doi: 10.1007/s40735-023-00768-3

11. Monajjemi M, Najafpour J, Mollaamin F. (3,3)4 Armchair carbon nanotube in connection with PNP and NPN junctions: Ab Initio and DFT-based studies. Fullerenes Nanotubes and Carbon Nanostructures 2013; 21(3): 213–232. doi: 10.1080/1536383X.2011.597010

12. Monajjemi M, Baheri H, Mollaamin F. A percolation model for carbon nanotube-polymer composites using the Mandelbrot-Given curve. Journal of Structural Chemistry 2011; 52: 54–59. doi: 10.1134/S0022476611010070

13. Mollaamin F, Monajjemi M. Hexagonal honeycomb PL-GaN nanosheet as adsorbent surface for gas molecules sensing: A quantum chemical study. Surface Review and Letters 2023. doi: 10.1142/S0218625X24500057

14. Kente T, Mhlanga SD. Gallium nitride nanostructures: Synthesis, characterization and applications. Journal of Crystal Growth 2016; 444: 55–72. doi: 10.1016/j.jcrysgro.2016.03.033

15. Yong Y, Cui H, Zhou Q, et al. Adsorption of gas molecules on a graphitic GaN sheet and its implications for molecule sensors. RSC Advances 2017; 7(80): 51027–51035. doi: 10.1039/c7ra11106a

16. Khan AH, Rao MV. Gallium nitride (GaN) nanostructures and their gas sensing properties: A review. Sensors 2020; 20(13): 3889. doi: 10.3390/s20143889.

17. Park K, Lee J, Kim D, et al. Synthesis of polytypic gallium phosphide and gallium arsenide nanowires and their application as photodetectors. ACS Omega 2019; 4(2): 3098–3104. doi: 10.1021/acsomega.8b03548

18. Šetka M, Claros M, Chmela O, Vallejos S. Photoactivated materials and sensors for NO2 monitoring. Journal of Materials Chemistry C 2021; 9(47): 16804–16827. doi: 10.1039/D1TC04247E

19. Geng X, Liu X, Mawella-Vithanage L, et al. Photoexcited NO2 enables accelerated response and recovery kinetics in light-activated NO2 gas sensing. ACS Sensors 2021; 6: 4389–4397. doi: 10.1021/acssensors.1c01694

20. Shin J, Han S, Noh S, et al. Room-temperature operation of light-assisted NO2 gas sensor based on GaN nanowires and graphene. Nanotechnology 2021; 32: 505201. doi: 10.1088/1361-6528/ac2427

21. Pinder RW, Walker JT, Bash JO, et al. Quantifying spatial and temporal variability in atmospheric ammonia with in situ and space-based observations. Geophysical Research Letters 2011; 38: L04802. doi: 10.1029/2010GL046146

22. Langridge JM, Lack D, Brock CA, et al. Evolution of aerosol properties impacting visibility and direct climate forcing in an ammonia-rich urban environment. Journal of Geophysical Research: Atmospheres 2012; 117(D21): D00v11. doi: 10.1029/2011jd017116

23. Lamarque JF, Kyle GP, Meinshausen M, et al. Global and regional evolution of short-lived radiatively-active gases and aerosols in the representative concentration pathways. Climatic Change 2011; 109: 191–212. doi: 10.1007/s10584-011-0155-0

24. Liu C, Kang J, Huang ZQ, et al. Gallium nitride catalyzed the direct hydrogenation of carbon dioxide to dimethyl ether as primary product. Nature Communications 2021; 12: 2305. doi: 10.1038/s41467-021-22568-4

25. Zhou W, Cheng K, Kang J, et al. New horizon in C1 chemistry: Breaking the selectivity limitation in transformation of syngas and hydrogenation of CO2 into hydrocarbon chemicals and fuels. Chemical Society Reviews 2019; 48: 3193–3228. doi: 10.1039/C8CS00502H

26. Leonzio G. State of art and perspectives about the production of methanol, dimethyl ether and syngas by carbon dioxide hydrogenation. Journal of CO2 Utilization 2018; 27: 326–354. doi: 10.1016/j.jcou.2018.08.005

27. Mollaamin F, Monajjemi M. In silico-DFT investigation of nanocluster alloys of Al-(Mg, Ge, Sn) coated by nitrogen heterocyclic carbenes as corrosion inhibitors. Journal of Cluster Science 2023; 1–18. doi: 10.1007/s10876-023-02436-5

28. Mollaamin F, Monajjemi M. Molecular modelling framework of metal-organic clusters for conserving surfaces: Langmuir sorption through the TD-DFT/ONIOM approach. Molecular Simulation 2023; 49(4): 365–376. doi: 10.1080/08927022.2022.2159996

29. Singh AK, Zhuang HL, Hennig RG. Ab initio synthesis of single-layer III-V materials. Physical Review B (PRB) 2014; 89: 245431. doi: 10.1103/PhysRevB.89.245431

30. Dennington R, Keith TA, Millam JM. GaussView, Version 6. Semichem Inc.; 2016.

31. Frisch MJ, Trucks GW, Schlegel HB, et al. Gaussian 16, Revision C.01. Gaussian, Inc.; 2016.

32. Perdew JP, Burke K, Ernzerhof M. Generalized gradient approximation made simple. Physical Review Letters 1996; 77: 3865. doi: 10.1103/PhysRevLett.77.3865

33. Henkelman G, Arnaldsson A, Jónsson H. A fast and robust algorithm for Bader decomposition of charge density. Computational Materials Science 2006; 36(3): 354–360. doi: 10.1016/j.commatsci.2005.04.010

34. Mollaamin F, Monajjemi M. Electric and magnetic evaluation of aluminum-magnesium nanoalloy decorated with germanium through heterocyclic carbenes adsorption: A density functional theory study. Russian Journal of Physical Chemistry B 2023; 17(3): 658–672. doi: 10.1134/S1990793123030223

35. Mao Y, Yuan J, Zhong J. Density functional calculation of transition metal adatom adsorption on graphene. Journal of Physics: Condensed Matter 2008; 20(11): 115209.

36. Mollaamin F, Monajjemi M. Corrosion inhibiting by some organic heterocyclic inhibitors through Langmuir adsorption mechanism on the Al-X (X = Mg/Ga/Si) alloy surface: A study of quantum three-layer method of CAM-DFT/ONIOM. Journal of Bio- and Tribo-Corrosion 2023; 9: 33. doi: 10.1007/s40735-023-00751-y

37. Mollaamin F, Shahriari S, Monajjemi M, Khalaj Z. Nanocluster of aluminum lattice via organic inhibitors coating: A study of freundlich adsorption. Journal of Cluster Science 2023; 34: 1547–1562. doi: 10.1007/s10876-022-02335-1

38. Monajjemi M, Noei M, Mollaamin F. Design of fMet-tRNA and calculation of its bonding properties by quantum mechanics. Nucleosides, Nucleotides & Nucleic Acids 2010; 29(9): 676–683. doi: 10.1080/15257771003781642

39. Monajjemi M, Mollaamin F, Gholami MR, et al. Quantum chemical parameters of some organic corrosion inhibitors, pyridine, 2-picoline 4-picoline and 2,4-lutidine, adsorption at aluminum surface in hydrochloric and nitric acids and comparison between two acidic media. Main Group Metal Chemistry 2003; 26: 349–362. doi: 10.1515/MGMC.2003.26.6.349

40. Mollaamin F, Monajjemi M. Tailoring and functionalizing the graphitic-like GaN and GaP nanostructures as selective sen-sors for NO, NO2, and NH3 adsorbing: A DFT study. Journal of Molecular Modeling 2023; 29: 170. doi: 10.1007/s00894-023-05567-8

41. Shahriari S, Mollaamin F, Monajjemi M. Increasing the performance of {[(1-x-y) LiCo0.3Cu0.7] (Al and Mg doped)] O2}, xLi2MnO3, yLiCoO2 composites as cathode material in lithium-ion battery: Synthesis and characterization. Micromachines 2023; 14: 241. doi: 10.3390/mi14020241

42. Mollaamin F, Monajjemi M. Transition metal (X = Mn, Fe, Co, Ni, Cu, Zn)-doped graphene as gas sensor for CO2 and NO2 detection: A molecular modeling framework by DFT perspective. Journal of Molecular Modeling 2023; 29: 119. doi: 10.1007/s00894-023-05526-3

43. Garroway AN. Appendix K: Nuclear quadrupole resonance. In: Gibson JMD, Lockwood JR. Alternatives for Landmine Detection. Rand Corporation; 2003.

44. Mollaamin F. Computational methods in the drug delivery of carbon nanocarriers onto several compounds in sarraceniaceae medicinal plant as monkeypox therapy. Computation 2023; 11(4): 84. doi: 10.3390/computation11040084

45. Young HD, Freedman RA, Ford AL. Sears and Zemansky’s University Physics with Modern Physics, 13th ed. Addison-Wesley; 2012. p. 754.

46. Mollaamin F, Monajjemi M. Doping of graphene nanostructure with iron, nickel and zinc as selective detector for the toxic gas removal: A density functional theory study. C 2023; 9(1): 20. doi: 10.3390/c9010020

47. Zadeh MAA, Lari H, Kharghanian L, et al. Density functional theory study and anti-cancer properties of shyshaq plant: In view point of nano biotechnology. Journal of Computational and Theoretical Nanoscience 2015; 12: 4358–4367. doi: 10.1166/jctn.2015.4366

48. Mollaamin F, Monajjemi M. Graphene embedded with transition metals for capturing carbon dioxide: Gas detection study using QM methods. Clean Technologies 2023; 5: 403–417. doi: 10.3390/cleantechnol5010020

49. Ghalandari B, Monajjemi M, Mollaamin F. Theoretical investigation of carbon nanotube binding to dna in view of drug delivery. Journal of Computational and Theoretical Nanoscience 2011; 8: 1212–1219. doi: 10.1166/jctn.2011.1801

50. Bakhshi K, Mollaamin F, Monajjemi M. Exchange and correlation effect of hydrogen chemisorption on nano V(100) surface: A DFT study by generalized gradient approximation (GGA). Journal of Computational and Theoretical Nanoscience 2011; 8: 763–768. doi: 10.1166/jctn.2011.1750

51. Monajjemi M, Khaleghian M, Tadayonpour N, Mollaamin F. The effect of different solvents and temperatures on stability of single-walled carbon nanotube: A QM/MD study. International Journal of Nanoscience 2010; 9(5): 517–529. doi: 10.1142/S0219581X10007071

52. Khalili Hadad B, Mollaamin F, Monajjemi M. Biophysical chemistry of macrocycles for drug delivery: A theoretical study. Russian Chemical Bulletin 2011; 60: 238–241. doi: 10.1007/s11172-011-0039-5

53. Mollaamin F, Ilkhani A, Sakhaei N, et al. Thermodynamic and solvent effect on dynamic structures of nano bilayer-cell membrane: Hydrogen bonding study. Journal of Computational and Theoretical Nanoscience 2015; 12: 3148–3154. doi: 10.1166/jctn.2015.4092

54. Tahan A, Mollaamin F, Monajjemi M. Thermochemistry and NBO analysis of peptide bond: Investigation of basis sets and binding energy. Russian Journal of Physical Chemistry A 2009; 83: 587–597. doi: 10.1134/S003602440904013X

55. Khaleghian M, Zahmatkesh M, Mollaamin F, Monajjemi M. Investigation of solvent effects on armchair single-walled carbon nanotubes: A QM/MD study. Fullerenes, Nanotubes and Carbon Nanostructures 2011; 19: 251–261. doi: 10.1080/15363831003721757

56. Monajjemi M, Mollaamin F, Shojaei S. An overview on coronaviruses family from past to COVID-19: Introduce some inhibitors as antiviruses from Gillan’s plants. Biointerface Research in Applied Chemistry 2020; 3: 5575–5585. doi: 10.33263/BRIAC103.575585

57. Sarasia EM, Afsharnezhad S, Honarparvar B, et al. Theoretical study of solvent effect on NMR shielding tensors of luciferin derivatives. Physics and Chemistry of Liquids 2011; 49: 561–571. doi: 10.1080/00319101003698992

58. Monajjemi M, Baie MT, Mollaamin F. Interaction between threonine and cadmium cation in [Cd(Thr)n]2+ (n = 1–3) complexes: Density functional calculations. Bulletin of the Academy of Sciences of the USSR Division of Chemical Science 2010; 59: 886–889. doi: 10.1007/s11172-010-0181-5

59. Wang H, Zhang H, Liu J, et al. Hydroxyl group adsorption on GaN (0001) surface: First principles and XPS studies. Journal of Electronic Materials 2019; 48(4): 2430–2437. doi: 10.1007/s11664-019-07011-1

60. Li L, Fan S, Mu X, et al. Photoinduced conversion of methane into benzene over GaN nanowires. Journal of the American Chemical Society 2014; 136(22): 7793–7796. doi: 10.1021/ja5004119

61. Mollaamin F, Monajjemi M. Application of DFT and TD-DFT on Langmuir adsorption of nitrogen and sulfur heterocycle dopants on an aluminum surface decorated with magnesium and silicon. Computation 2023; 11: 108. doi: 10.3390/computation11060108