Understanding CO2 conversion into hydrocarbons via a photoreductive process supported on the Cu2O(1 0 0), (1 1 0) and (1 1 1) surface facets: A first principles study

Ogen, 2020, Assessing nitrogen dioxide (NO2) levels as a contributing factor to coronavirus (COVID-19) fatality, Sci Total Environ, 726, 10.1016/j.scitotenv.2020.138605 Manisalidis, 2020, Environmental and health impacts of air pollution: a review, Front Public Health, 8, 14, 10.3389/fpubh.2020.00014 Opoku, 2017, Recent progress in the development of semiconductor-based photocatalyst materials for applications in photocatalytic water splitting and degradation of pollutants, Adv Sustain Syst, 1, 1700006, 10.1002/adsu.201700006 Schwartz, 2018, Estimating the effects of PM2.5 on life expectancy using causal modeling methods, Environ Health Perspect, 126, 10.1289/EHP3130 Agency, 2018, Air quality in Europe – 2018 report, Publications Office of the European Union Kapalo, 2018, The impact of carbon dioxide concentration on the human health – case study, J Appl Eng Sci, 8, 61 E.S.S. of the United Nations Statistics Division. Manual on the basic set of environment statisticsofthe fdes.https://unstats.un.org/unsd/envstats/fdes/MS1.3.1 GHGemissions.pdf. E.P. Agency. Inventory of u.s. greenhouse gas emissions and sinks. https://www.epa.gov/ghgemissions/inventory-us-greenhouse-gas-emissions-and-sinks. Li, 2014, Design and fabrication of semiconductor photocatalyst for photocatalytic reduction of CO2 to solar fuel, Sci China Mater, 57, 70, 10.1007/s40843-014-0003-1 Rahman, 2017, Pollution to solution: capture and sequestration of carbon dioxide (CO2) and its utilization as a renewable energy source for a sustainable future, Renew Sustain Energy Rev, 71, 112, 10.1016/j.rser.2017.01.011 Celaya, 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 Zhu, 2021, Tuning the strength of built-in electric field in 2D/2D g-C3N4/SnS2 and g-C3vN4/ZrS2 S-scheme heterojunctions by nonmetal doping, J Mater, 7, 988 Ong, 2020, 2D/2D heterostructured photocatalysts: an emerging platform for artificial photosynthesis, Solar RRL, 4, 2000132, 10.1002/solr.202000132 Ong, 2020, Rational design of carbon-based 2D nanostructures for enhanced photocatalytic CO2 reduction: a dimensionality perspective, Chemistry - Eur J, 26, 9710, 10.1002/chem.202000708 Fei, 2021, Dft study on regulating the electronic structure and CO2 reduction reaction in biobr/sulphur-doped g-C3N4 s-scheme heterojunctions, Front Nanotechnol, 3, 41, 10.3389/fnano.2021.698351 Yu X, Ng S-F, Putri LK, Tan L-L, Mohamed AR, Ong W-J. Point-defect engineering: leveraging imperfections in graphitic carbon nitride (g-C3N4) photocatalysts toward artificial photosynthesis. Small 2021;n/a(n/a):2006851. Bie, 2021, Enhanced solar-to-chemical energy conversion of graphitic carbon nitride by two-dimensional cocatalysts, EnergyChem, 3, 10.1016/j.enchem.2021.100051 Bendavid, 2013, First-principles predictions of the structure, stability, and photocatalytic potential of Cu2O surfaces, J Phys Chem B, 117, 15750, 10.1021/jp406454c Li, 2018, Imaging catalytic activation of CO2 on Cu2O (110): a first-principles study, Chem Mater, 30, 1912, 10.1021/acs.chemmater.7b04803 Wu, 2018, DFT study on CO catalytic oxidation mechanism on the defective Cu2O(111) surface, J Phys Chem C, 122, 16733, 10.1021/acs.jpcc.8b03471 Xue, 2017, Electronic interactions of size-selected oxide clusters on metallic and thin film oxide supports, J Phys Chem C, 121, 22234, 10.1021/acs.jpcc.7b07889 Yan, 2014, Theoretical insight into the electronic and photocatalytic properties of Cu2O from a hybrid density functional theory, Mater Sci Semicond Process, 23, 34, 10.1016/j.mssp.2014.02.023 He, 2005, Size-controlled preparation of Cu2O octahedron nanocrystals and studies on their optical absorption, J Colloid Interface Sci, 284, 510, 10.1016/j.jcis.2004.10.060 Torres-Arellano, 2021, Biosynthesis of cuprous oxide using banana pulp waste extract as reducing agent, Fuel, 285, 10.1016/j.fuel.2020.119152 Scuderi V, Amiard G, Boninelli S, Scalese S, Miritello M, Sberna P, Impellizzeri G, Privitera V. Photocatalytic activity of CuO and Cu2O nanowires. Mater Sci Semicond Process 2016;42:89–93. Sun, 2018, Cuprous oxide (Cu2O) crystals with tailored architectures: A comprehensive review on synthesis, fundamental properties, functional modifications and applications, Prog Mater Sci, 96, 111, 10.1016/j.pmatsci.2018.03.006 Kuo, 2010, Morphologically controlled synthesis of Cu2O nanocrystals and their properties, Nano Today, 5, 106, 10.1016/j.nantod.2010.02.001 Wu, 2015, Orientation and grain shape control of Cu2O film and the related properties, Electrochim Acta, 176, 59, 10.1016/j.electacta.2015.06.010 Meyer, 2012, Binary copper oxide semiconductors: from materials towards devices, Physica Status Solidi (b), 249, 1487, 10.1002/pssb.201248128 Xu, 2006, Shape evolution and size-controllable synthesis of Cu2O octahedra and their morphology-dependent photocatalytic properties, J Phys Chem B, 110, 13829, 10.1021/jp061934y Verma, 2019, Synthesis and biomedical applications of copper oxide nanoparticles: an expanding horizon, ACS Biomater Sci Eng, 5, 1170, 10.1021/acsbiomaterials.8b01092 Zhou, 2018, Efficient charge carrier separation and excellent visible light photoresponse in Cu2O nanowires, Nano Energy, 50, 118, 10.1016/j.nanoen.2018.05.028 McShane, 2009, Photocurrent enhancement of n-type Cu2O electrodes achieved by controlling dendritic branching growth, J Am Chem Soc, 131, 2561, 10.1021/ja806370s Ayyub, 2019, Synthesis of nanocrystalline material by sputtering and laser ablation at low temperatures, Appl Phys A, 73, 67, 10.1007/s003390100833 Borgohain, 2002, Synthesis and properties of Cu2O quantum particles, J Appl Phys, 92, 1292, 10.1063/1.1491020 Zhao, 2008, Hydrothermal synthesis of uniform cuprous oxide microcrystals with controlled morphology, Crystal Growth Design, 8, 3731, 10.1021/cg8003678 Liu, 2013, Scalable synthesis of hollow Cu2O nanocubes with unique optical properties via a simple hydrolysis-based approach, J Mater Chem A, 1, 302, 10.1039/C2TA00138A Wang, 2021, Strong adsorption of tetracycline on octahedral Cu2O nanocrystals exposed with 111 facets: adsorption behavior and mechanism insight, Appl Surf Sci, 542, 10.1016/j.apsusc.2020.148545 Bendavid, 2013, CO2 adsorption on Cu2O(111): a DFT+U and DFT-D study, J Phys Chem C, 117, 26048, 10.1021/jp407468t Ahmad F. First principle calculation of electronic, optical properties and photocatalytic potential of CuO surfaces. Renew Energy 1. Ahmad, 2019, DFT+U study of H2O adsorption and dissociation on stoichiometric and nonstoichiometric CuO(111) surfaces, J Phys: Condens Matter, 32 Sun, 2014, Density functional theory study of the methanol adsorption and dissociation on CuO(111) surface, Appl Surf Sci, 313, 777, 10.1016/j.apsusc.2014.06.073 Düzenli, 2015, A density functional theory study of partial oxidation of propylene on Cu2O(001) and CuO(001) surfaces, Appl Surf Sci, 355, 660, 10.1016/j.apsusc.2015.07.155 Stenlid, 2017, Computational analysis of the early stage of cuprous oxide sulphidation: a top-down process, Corros Eng Sci Technol, 52, 50, 10.1080/1478422X.2017.1284393 Su, 2017, Controlling surface termination and facet orientation in Cu2O nanoparticles for high photocatalytic activity: a combined experimental and density functional theory study, ACS Appl Mater Interfaces, 9, 8100, 10.1021/acsami.6b15648 Nie, 2002, First-principles study of transparent p-type conductive SrCu2O2 and related compounds, Phys Rev B, 65, 10.1103/PhysRevB.65.075111 Zhao, 2014, Electronic structures of halogen-doped Cu2O based on DFT calculations, Chin Phys B, 23, 10.1088/1674-1056/23/1/017401 Nolan, 2006, The p-type conduction mechanism in Cu2O: a first principles study, Phys Chem Chem Phys, 8, 5350, 10.1039/b611969g Zhao, 2013, First-principles study on the doping effects of nitrogen on the electronic structure and optical properties of Cu2O, RSC Adv, 3, 84, 10.1039/C2RA22297C Doumont, 2019, Limitations of the DFT–1/2 method for covalent semiconductors and transition-metal oxides, Phys Rev B, 99, 10.1103/PhysRevB.99.115101 Ferreira, 2008, Approximation to density functional theory for the calculation of band gaps of semiconductors, Phys Rev B, 78, 10.1103/PhysRevB.78.125116 Isseroff, 2012, Importance of reference Hamiltonians containing exact exchange for accurate one-shot GW calculations of Cu2O, Phys Rev B, 85, 10.1103/PhysRevB.85.235142 Dudarev, 1998, Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study, Phys Rev B, 57, 1505, 10.1103/PhysRevB.57.1505 Méndez-Galván, 2021, Tuning the band gap of M-doped titanate nanotubes (M = Fe Co, Ni, and Cu): an experimental and theoretical study, Nanoscale Adv, 3, 1382, 10.1039/D0NA00932F Scanlon, 2009, Modeling the polaronic nature of p-type defects in Cu2O: The failure of GGA and GGA+U, J Chem Phys, 131, 10.1063/1.3231869 Heinemann, 2013, Band structure and phase stability of the copper oxides Cu2O, CuO, and Cu4O3, Phys Rev B, 87, 10.1103/PhysRevB.87.115111 Xu, 2017, Mechanism of C-C and C-H bond cleavage in ethanol oxidation reaction on Cu2O(111): a DFT-D and DFT+U study, Phys Chem Chem Phys, 19, 26210, 10.1039/C7CP04630H Gupta, 2018, Facile synthesis of Cu2O and CuO nanoparticles and study of their structural, optical and electronic properties, J Alloys Compd, 743, 737, 10.1016/j.jallcom.2018.01.181 Xie Z, Han N, Li W, Deng Y, Gong S, Wang Y, Wu X, Li Y, Chen Y. Facet-dependent gas sensing properties of Cu2O crystals. Physica Status Solidi (a) 2017;214(6):1600904. Giannozzi, 2017, Advanced capabilities for materials modelling with QUANTUM ESPRESSO, J Phys: Condens Matter, 29, 465901 Perdew, 1996, Generalized gradient approximation made simple, Phys Rev Lett, 77, 3865, 10.1103/PhysRevLett.77.3865 Perdew, 1997, Generalized gradient approximation made simple, Phys Rev Lett, 78, 1396, 10.1103/PhysRevLett.78.1396 Garrity, 2014, Pseudopotentials for high-throughput DFT calculations, Comput Mater Sci, 81, 446, 10.1016/j.commatsci.2013.08.053 Monkhorst, 1976, Special points for Brillouin-zone integrations, Phys Rev B, 13, 5188, 10.1103/PhysRevB.13.5188 Opoku, 2018, Insights into the photocatalytic mechanism of mediator-free direct Z-scheme g-C3N4/Bi2MoO6(010) and g-C3N4/Bi2WO6(010) heterostructures: a hybrid density functional theory study, Appl Surf Sci, 427, 487, 10.1016/j.apsusc.2017.09.019 Tsolakidis, 2002, Calculation of the optical response of atomic clusters using time-dependent density functional theory and local orbitals, Phys Rev B, 66, 10.1103/PhysRevB.66.235416 Gajdo, 2006, Linear optical properties in the projector-augmented wave methodology, Phys Rev B, 73 Melrose, 1977, Generalised Kramers-Kronig formula for spatially dispersive media, J Phys A: Math Gen, 10, L17, 10.1088/0305-4470/10/1/004 Lalitha, 2007, Electronic structure, structural and optical properties of thermally evaporated cdte thin films, Physica B, 387, 227, 10.1016/j.physb.2006.04.008 Soler, 2002, The SIESTA method for ab initio order-N materials simulation, J Phys: Condens Matter, 14, 2745 Troullier, 1991, Efficient pseudopotentials for plane-wave calculations, Phys Rev B, 43, 1993, 10.1103/PhysRevB.43.1993 Morales-Gallardo, 2021, Surfactant free solvothermal synthesis of Cu3BiS3 nanoparticles and the study of band alignments with n-type window layers for applications in solar cells: experimental and theoretical approach, J Alloys Compd, 158447 E W, Ren W, Vanden-Eijnden E. String method for the study of rare events. Phys Rev B 2002;66:052301. Blum, 2009, Ab initio molecular simulations with numeric atom-centered orbitals, Comput Phys Commun, 180, 2175, 10.1016/j.cpc.2009.06.022 Perdew, 1996, Generalized gradient approximation made simple, Phys Rev Lett, 77, 3865, 10.1103/PhysRevLett.77.3865 Tkatchenko, 2009, Accurate molecular van der waals interactions from ground-state electron density and free-atom reference data, Phys Rev Lett, 102, 10.1103/PhysRevLett.102.073005 Poggel, 2018, Relativistic effects on donor-acceptor interactions in coinage metal carbonyl complexes [TM(CO)n]+ (TM=Cu, Ag, Au; n=1, 2), Chemistry - Eur J, 24, 11675, 10.1002/chem.201801410 Kuang, 2010, All-electron relativistic calculations on hydrogen atom adsorption onto small copper clusters, Transition Met Chem, 35, 841, 10.1007/s11243-010-9402-x E W, Ren W, Vanden-Eijnden E. Simplified and improved string method for computing the minimum energy paths in barrier-crossing events. J Chem Phys 2007;126(16):164103. Henkelman, 2000, A climbing image nudged elastic band method for finding saddle points and minimum energy paths, J Chem Phys, 113, 9901, 10.1063/1.1329672 Park, 2011, Microstructure, optical property, and electronic band structure of cuprous oxide thin films, J Appl Phys, 110, 10.1063/1.3660782 Wu, 2019, Enhancement of catalytic activity by UV-light irradiation in CeO2 nanocrystals, Scientific Rep, 9, 8018, 10.1038/s41598-019-44543-2 Chiter, 2020, DFT-Based Cu(111),Cu2O(111) model for copper metal covered by ultrathin copper oxide: structure, electronic properties, and reactivity, J Phys Chem C, 124, 17048, 10.1021/acs.jpcc.0c04453 Bengtsson, 1999, Dipole correction for surface supercell calculations, Phys Rev B, 59, 12301, 10.1103/PhysRevB.59.12301 Kramm, 2012, The band alignment of Cu2O/ZnO and Cu2O/GaN heterostructures, Appl Phys Lett, 100, 10.1063/1.3685719 Kavitha, 2020, A study on preparation of unique TiO2/Cu2O nanocomposite with highly efficient photocatalytic reactivity under visible-light irradiation, Mater Technol, 1 Dimitrijevic, 2011, Role of water and carbonates in photocatalytic transformation of CO2 to CH4 on titania, J Am Chem Soc, 133, 3964, 10.1021/ja108791u Ji, 2016, Theoretical study on the mechanism of photoreduction of CO2 to CH4 on the anatase TiO2(101) surface, ACS Catal, 6, 2018, 10.1021/acscatal.5b02694 Uner, 2012, On the mechanism of photocatalytic CO2 reduction with water in the gas phase, Catal Today, 181, 82, 10.1016/j.cattod.2011.06.019 Slanina, 1993, Vibrations in (CO2)2: a correlated ab initio computational study, Vib. Spectrosc, 4, 251, 10.1016/0924-2031(93)87045-U