Efficient NO2 removal induced by transition-metal doped and co-doped graphene: An ab-initio study

Güler, 2020, A short review on mechanical properties of graphene reinforced metal matrix composites, J. Mater. Res. Technol., 9, 6808, 10.1016/j.jmrt.2020.01.077 Novoselov, 2004, Electric field effect in atomically thin carbon films, Science, 306, 666, 10.1126/science.1102896 Qu, 2021, Investigation on tunable electronic properties of semiconducting graphene induced by boron and sulfur doping, Appl. Surf. Sci., 542, 10.1016/j.apsusc.2020.148763 Ni, 2020, Adsorption of small gas molecules on transition metal (Fe, Ni and Co, Cu) doped graphene: a systematic DFT Study, Physica E, 116, 10.1016/j.physe.2019.113768 Wang, 2020, A DFT study of the selective adsorption of XO2 (X = C, S or N) on Ta-doped graphene, Comput. Theor. Chem., 1190, 10.1016/j.comptc.2020.113003 Hosseinian, 2017, NO2 sensing properties of a borazine doped nanographene: a DFT study, Comput. Theor. Chem., 1106, 36, 10.1016/j.comptc.2017.03.004 Rad, 2015, First principles study of Al-doped graphene as nanostructure adsorbent for NO2 and N2O: DFT calculations, Appl. Surf. Sci., 357, 1217, 10.1016/j.apsusc.2015.09.168 Qu, 2021, Effect of noble metal atoms on adsorption and electronic properties of graphene toward toxic gas, Comput. Theor. Chem., 1196, 10.1016/j.comptc.2020.113115 Denis, 2017, Lithium adsorption on heteroatom mono and dual doped graphene, Chem. Phys. Lett., 672, 70, 10.1016/j.cplett.2017.01.036 Denis, 2015, structural characterization and chemical reactivity of dual doped graphene, Carbon, 87, 106, 10.1016/j.carbon.2015.01.049 Denis, 2016, Mono and dual doped monolayer graphene with aluminum, silicon, phosphorus and sulfur, Comput. Theor. Chem., 1097, 40, 10.1016/j.comptc.2016.10.002 Zhang, 2022, Theoretical investigation on the Ni atom-pair supported by N-doped graphene for the oxygen reduction reaction, Comput. Theor. Chem., 1209, 10.1016/j.comptc.2022.113598 Mandeep, 2018, DFT study on the adsorption of p-nitrophenol over vacancy and Pt-doped graphene sheets, Comput. Theor. Chem., 1142, 88, 10.1016/j.comptc.2018.08.020 Goudarzi, 2019, Electronic and optical properties of vacancy and B, N, O and F doped graphene: DFT study, Opto-Electron. Rev., 27, 130, 10.1016/j.opelre.2019.05.002 Zhou, 2018, DFT study on the adsorption sensitivity of graphane doped with Cr and Mn toward H2CO molecule, Physica E-low-dimensional Systems & Nanostructures., 95, 16, 10.1016/j.physe.2017.09.003 Zhang, 2020, DFT study on Hg0 adsorption over graphene oxide decorated by transition metals (Zn, Cu and Ni), Appl. Surf. Sci., 525, 10.1016/j.apsusc.2020.146519 Esrafili, 2017, A DFT study on the catalytic hydrogenation of CO2 to formic acid over Ti-doped graphene nanoflake, Chem. Phys. Lett., 682, 49, 10.1016/j.cplett.2017.06.011 Sirijaraensre, 2016, Hydrogenation of CO2 to formic acid over a Cu-embedded graphene: a DFT study, Appl. Surf. Sci., 364, 241, 10.1016/j.apsusc.2015.12.117 Campbell-Lendrum, 2019, Climate change, air pollution and noncommunicable diseases, Bull. World Health Organ., 97, 160, 10.2471/BLT.18.224295 Munawer, 2018, Human health and environmental impacts of coal combustion and post-combustion wastes, J. Sustainable Min., 17, 87, 10.1016/j.jsm.2017.12.007 Kim, 2020, Association of combined effects of physical activity and air pollution with diabetes in older adults, Environ. Int., 145, 10.1016/j.envint.2020.106161 Elumalai, 2021, An experimental study on harmful pollution reduction technique in low heat rejection engine fuelled with blends of pre-heated linseed oil and nano additive, J. Cleaner Prod., 283, 10.1016/j.jclepro.2020.124617 Yu, 2022, Mechanism of CaO and Fe2O3 capture gaseous arsenic species in the flue gas: DFT combined thermodynamic study, Fuel, 312, 10.1016/j.fuel.2021.122838 Sharma, 2021, Selective ppb-level NO2 gas sensor based on SnO2-boron nitride nanotubes, Sens. Actuators, B., 331, 10.1016/j.snb.2021.129464 Wang, 2021, Enhanced NO2 gas sensing properties based on Rb-doped hierarchical flower-like In2O3 microspheres at low temperature, Sens. Actuators, B, 332, 10.1016/j.snb.2021.129497 Jiang, 2021, DFT investigation on highly selective NO2 sensing properties of MnPS3, Appl. Surf. Sci., 543, 10.1016/j.apsusc.2020.148846 P. Giannozzi, S. Baroni, et. al., QUANTUM ESPRESSO: A modular and opensource software project for quantum simulations of materials. Journal of Physics: Condensed Matter. 21 (2009) 395502. https://doi.org/10.1088/0953-8984/21/39/395502. Hohenberg, 1964, Inhomogeneous electron gas. physical, Review., 136, B864 Kohn, 1965, Self-consistent equations including exchange and correlation effects, Phys. Rev., 140, A1133, 10.1103/PhysRev.140.A1133 Perdew, 1996, Generalized Gradient Approximation Made Simple, Phys. Rev. Lett., 77, 3865, 10.1103/PhysRevLett.77.3865 Dion, 2004, Van der Waals density functional for general geometries, Phys. Rev. Lett., 92, 10.1103/PhysRevLett.92.246401 Thonhauser, 2007, Van der Waals density functional: self-consistent potential and the nature of the van der Waals bond, Phys. Rev. B., 76, 10.1103/PhysRevB.76.125112 Barbier, 2020, In situ X-ray diffraction study of GaN nucleation on transferred graphene, Crystal growth design., 20, 4013, 10.1021/acs.cgd.0c00306 Monkhorst, 1976, Special points for Brillouin-zone integrations, Phys. Rev. B., 13, 5188, 10.1103/PhysRevB.13.5188 Tian, 2017, Effect of transition metal Fe adsorption on CeO2(110) surface in the methane activation and oxygen vacancy formation: A density functional theory study, Appl. Surface Sci., 416, 547, 10.1016/j.apsusc.2017.04.028 Celayaa, 2020, Exploring the potential of graphene oxide as a functional material to produce hydrocarbons via photocatalysis: theory meets experiment, Fuel, 271, 10.1016/j.fuel.2020.117616 Naderi, 2015, Chapter fourteen-surface area: brunauer-emmett-teller (BET): progress in filtration and separation, Ed, Elsevier Science Ltd, London, UK, Academic Press, 1, 585 Izquierdo Torres, 2004, Cinética de las reacciones químicas, Edicions Universitat Barcelona., 1, 158 D. W. J. Cruickshank and M. Eisenstei. (1987). The Role of d Functions in ab Initio calculations. ll. The deformation densities of SO2, NO2, and their Ions. Journal of Computational Chemistry. 8, 1, (1987) 6-27. https://doi.org/10.1002/jcc.540080103. Denis, 2010, Band gap opening of monolayer and bilayer graphene doped withaluminium, silicon, phosphorus, and sulfur, Chem. Phys. Lett., 492, 251, 10.1016/j.cplett.2010.04.038