Effect of transition metal (Cu and Pt) doping/ co-doping on hydrogen gas sensing capability of graphene: A DFT study

Hu, 2020, Enhanced hydrogen gas sensing properties of Pd-doped SnO2 nanofibres by Ar plasma treatment, Ceram Int, 46, 1609, 10.1016/j.ceramint.2019.09.132 Dhall, 2013, Functionalized multiwalled carbon nanotubes based hydrogen gas sensor, Sensor Actuator Phys, 201, 321, 10.1016/j.sna.2013.07.018 Tang, 2019, Chemically deposited palladium nanoparticles on graphene for hydrogen sensor applications, Sci Rep, 9, 1 Zou, 2016, Doping composite of polyaniline and reduced graphene oxide with palladium nanoparticles for room-temperature hydrogen-gas sensing, Int J Hydrogen Energy, 41, 5396, 10.1016/j.ijhydene.2016.02.023 Ganji, 2015, Theoretical insight into hydrogen adsorption onto graphene: a first-principles B3LYP-D3 study, Phys Chem Chem Phys, 17, 2504, 10.1039/C4CP04399E Nishijima, 2020, Pulsed laser deposition of Pt-WO3 of Hydrogen sensors under atmospheric conditions, Appl Surf Sci, 534, 147568, 10.1016/j.apsusc.2020.147568 Gottam, 2020, Highly sensitive hydrogen gas sensor based on a MoS2-Pt nanoparticle composite, Appl Surf Sci, 506, 144981, 10.1016/j.apsusc.2019.144981 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 Geim, 2010, 11 Varghese, 2015, Recent advances in graphene based gas sensors, Sensor Actuator B Chem, 218, 160, 10.1016/j.snb.2015.04.062 Liu, 2014, DFT study of hydrogen adsorption on Eu-decorated single-and double-sided graphene, Phys Status Solidi, 251, 229, 10.1002/pssb.201349088 Shao, 2013, Sulfur dioxide adsorbed on graphene and heteroatom-doped graphene: a first-principles study, Eur Phys J B Condens Matter, 86, 54 Choi, 2010, Divacancy-nitrogen-assisted transition metal dispersion and hydrogen adsorption in defective graphene: a first-principles study, Phys Rev B, 81, 10.1103/PhysRevB.81.085441 Zhou, 2014, Adsorption of formaldehyde molecule on Stone–Wales defected graphene doped with Cr, Mn, and Co: a theoretical study, Comput Mater Sci, 83, 398, 10.1016/j.commatsci.2013.11.036 Zhang, 2009, Improving gas sensing properties of graphene by introducing dopants and defects: a first-principles study, Nanotechnology, 20, 185504, 10.1088/0957-4484/20/18/185504 Eroglu, 2019, Effect of boron substitution on hydrogen storage in Ca/DCV graphene: a first-principle study, Int J Hydrogen Energy, 44, 27511, 10.1016/j.ijhydene.2019.08.186 Düzenli, 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, 10.1021/acs.jpcc.6b06131 Rastegar, 2013, Response of Si-and Al-doped graphenes toward HCN: a computational study, Appl Surf Sci, 265, 412, 10.1016/j.apsusc.2012.11.021 Lee, 2010, Enhancement of H2 adsorption on a boron-doped carbon system for hydrogen storage, Solid State Commun, 150, 1959, 10.1016/j.ssc.2010.08.028 Bo, 2019, Density functional theory calculations of NO2 and H2S adsorption on the group 10 transition metal (Ni, Pd and Pt) decorated graphene, Phys E Low-dimens Syst Nanostruct, 109, 156, 10.1016/j.physe.2019.01.012 Jia, 2019, First-principles investigation of vacancy-defected graphene and Mn-doped graphene towards adsorption of H2S, Superlattice Microst, 134, 106235, 10.1016/j.spmi.2019.106235 Zhao, 2018, Enhanced gas-sensing performance of graphene by doping transition metal atoms: a first-principles study, Phys Lett, 382, 2965, 10.1016/j.physleta.2018.06.046 Li, 2009, A first-principles study of nitrogen-and boron-assisted platinum adsorption on carbon nanotubes, Carbon, 47, 850, 10.1016/j.carbon.2008.11.048 Rad, 2016, Chemisorption of NO on Pt-decorated graphene as modified nanostructure media: a first principles study, Appl Surf Sci, 360, 1041, 10.1016/j.apsusc.2015.11.126 Hu, 2019, Sensing and absorbing of sulfur mustard using Pt-decorated graphene from first-principles calculations, Phys E Low-dimens Syst Nanostruct, 114, 113634, 10.1016/j.physe.2019.113634 Xue, 2014, Graphite oxide/functionalized graphene oxide and polybenzimidazole composite membranes for high temperature proton exchange membrane fuel cells, Int J Hydrogen Energy, 39, 7931, 10.1016/j.ijhydene.2014.03.061 Sripada, 2015, Platinum and platinum–iron alloy nanoparticles dispersed nitrogen-doped graphene as high performance room temperature hydrogen sensor, Int J Hydrogen Energy, 40, 10346, 10.1016/j.ijhydene.2015.06.018 Harley-Trochimczyk, 2015, Catalytic hydrogen sensing using microheated platinum nanoparticle-loaded graphene aerogel, Sensor Actuator B Chem, 206, 399, 10.1016/j.snb.2014.09.057 Vedala, 2011, Chemical sensitivity of graphene edges decorated with metal nanoparticles, Nano Lett, 11, 2342, 10.1021/nl2006438 Sharma, 2020, Hydrogen adsorption on pristine and platinum decorated graphene quantum dot: a first principle study, Int J Hydrogen Energy, 45, 23977, 10.1016/j.ijhydene.2019.09.021 Gong, 2006, Nano-crystalline Cu-doped ZnO thin film gas sensor for CO, Sensor Actuator B Chem, 115, 247, 10.1016/j.snb.2005.09.008 Kumar, 2009, Copper doped SnO2 nanowires as highly sensitive H2S gas sensor, Sensor Actuator B Chem, 138, 587, 10.1016/j.snb.2009.02.053 Mohammadi-Manesh, 2015, Cu- and CuO-decorated graphene as a nanosensor for H2S detection at room temperature, Surf Sci, 636, 36, 10.1016/j.susc.2015.02.002 Olaniyan, 2018, A systematic study of the stability, electronic and optical properties of beryllium and nitrogen co-doped graphene, Carbon, 129, 207, 10.1016/j.carbon.2017.12.014 Sharma, 2017, Co-doping as a tool for tuning the optical properties of singlewalled carbon nanotubes: a first principles study, Phys E Low-dimens Syst Nanostruct, 91, 93, 10.1016/j.physe.2017.03.027 Sharma, 2017, Static refractive index engineering of a singlewalled carbon nanotube through co-doping: a theoretical study, Optik, 131, 267, 10.1016/j.ijleo.2016.11.095 Sharma, 2017, Effect of co-doping on dielectric function spectra and static refractive indices of single-walled carbon nanotubes: a first principles study, Can J Phys, 95, 1194, 10.1139/cjp-2016-0823 Zhou, 2018, DFT study on the electronic structure and optical properties of N, Al, and N-Al doped graphene, Appl Surf Sci, 459, 354, 10.1016/j.apsusc.2018.08.015 Bakhshi, 2018, Co-doped graphene sheets as a novel adsorbent for hydrogen storage: DFT and DFT-D3 correction dispersion study, Int J Hydrogen Energy, 43, 8355, 10.1016/j.ijhydene.2018.02.184 Gulati, 2020, DFT study of adsorption of glyphosate pesticide on Pt-Cu decorated pyridine-like nitrogen-doped graphene, J Nanoparticle Res, 1, 17 Gui, 2020, 147509 Zou, 2011, An ab initio study on gas sensing properties of graphene and Si-doped graphene, Eur Phys J B Condens Matter, 81, 475 Fan, 2012, Electrochemical bisphenol a sensor based on N-doped graphene sheets, Anal Chim Acta, 711, 24, 10.1016/j.aca.2011.10.051 Rad, 2016, Application of carbon nanostructures toward SO2 and SO3 adsorption: a comparison between pristine graphene and N-doped graphene by DFT calculations, J Sulfur Chem, 37, 176, 10.1080/17415993.2015.1116536 Shtepliuk, 2017, On the interaction of toxic Heavy Metals (Cd, Hg, Pb) with graphene quantum dots and infinite graphene, Sci Rep, 7, 1, 10.1038/s41598-017-04339-8 Frisch, 2013, Gaussian Rad, 2016, Study on the adsorption properties of O3, SO2, and SO3 on B-doped graphene using DFT calculations, J Solid State Chem, 237, 204, 10.1016/j.jssc.2016.02.023 O'Boyle, 2008, J Comput Chem, 29, 839, 10.1002/jcc.20823 Mudedla, 2014, Computational study on the interaction of modified nucleobases with graphene and doped graphenes, J Phys Chem C, 118, 16165, 10.1021/jp503126q Tabtimsai, 2017, Hydrogen adsorption on graphene sheets doped with group 8B transition metal: a DFT investigation, Vacuum, 139, 101, 10.1016/j.vacuum.2017.02.013 Bores, 2012, Adsorption and dissociation of molecular hydrogen on the edges of graphene nanoribbons, J Nanoparticle Res, 14, 1263, 10.1007/s11051-012-1263-0 Shukri, 2019, Structural and electronic properties of CO and NO gas molecules on Pd-doped vacancy graphene: a first principles study, Appl Surf Sci, 494, 817, 10.1016/j.apsusc.2019.07.238 Liang, 2017, Adsorption of gas molecules on Ga-doped graphene and effect of applied electric field: a DFT study, Appl Surf Sci, 411, 11, 10.1016/j.apsusc.2017.03.178 Singh, 2014, Electronic properties of graphene nano-flakes: energy gap, permanent dipole, termination effect, and Raman spectroscopy, J Chem Phys, 140, 10.1063/1.4865414 Snook, 2011, Theory, experiment and applications of graphene nano-flakes, J Nanosci Lett, 1, 50 Dvorak, 2013, Band-gap opening by patterning graphene, Sci Rep, 3, 2289, 10.1038/srep02289 Akilan, 2020, Reconnoitring the nature of interaction and effect of electric field on Pd/Pt/Ni decorated 5-8-5/55–77 defected graphene sheet for hydrogen storage, Int J Hydrogen Energy, 45, 744, 10.1016/j.ijhydene.2019.10.170