Effect of different valence metals doping on methane activation over La2O3(001) surface

Schwach, 2017, Direct conversion of methane to value-added chemicals over heterogeneous catalysts: challenges and prospects, Chem Rev, 117, 8497, 10.1021/acs.chemrev.6b00715 Nwaoha, 2014, A review of the utilization and monetization of Nigeria's natural gas resources: Current realities, J Nat Gas Sci Eng, 18, 412, 10.1016/j.jngse.2014.03.019 Puliyalil, 2018, A review of plasma-assisted catalytic conversion of gaseous carbon dioxide and methane into value-added platform chemicals and fuels, RSC Adv, 8, 27481, 10.1039/C8RA03146K Ravi, 2017, The direct catalytic oxidation of methane to methanol-A critical assessment, Angew Chem Int Ed, 56, 16464, 10.1002/anie.201702550 Wang, 2017, Advances in methane conversion processes, Catal Today, 285, 147, 10.1016/j.cattod.2017.01.023 Sidik, 2016, CO2 reforming of CH4 over Ni-Co/MSN for syngas production: Role of Co as a binder and optimization using RSM, Chem Eng J, 295, 1, 10.1016/j.cej.2016.03.041 Wang, 2017, First principles studies of CO2 and O2 chemisorption on La2O3 surfaces, Phys Chem Chem Phys, 19, 26799, 10.1039/C7CP05471H Gambo, 2018, Recent advances and future prospect in catalysts for oxidative coupling of methane to ethylene: A review, J Ind Eng Chem, 59, 218, 10.1016/j.jiec.2017.10.027 Olivos-Suarez, 2016, Strategies for the direct catalytic valorization of methane using heterogeneous catalysis: challenges and opportunities, ACS Catal, 6, 2965, 10.1021/acscatal.6b00428 Beck, 2014, Oxidative coupling of methane-A complex surface/gas phase mechanism with strong impact on the reaction engineering, Catal Today, 228, 212, 10.1016/j.cattod.2013.11.059 Lomonosov, 2016, Oxidative coupling of methane: Mechanism and kinetics, Kinet Catal, 57, 647, 10.1134/S0023158416050128 Lunsford, 1995, The catalytic oxidative coupling of methane, Angew Chem Int Ed, 34, 970, 10.1002/anie.199509701 Sun, 2008, Microkinetics of methane oxidative coupling, Catal Today, 137, 90, 10.1016/j.cattod.2008.02.026 Sun, 2013, Methane dissociation on Li-, Na-, K-, and Cu-doped flat and stepped CaO(001), J Phys Chem C, 117, 7114, 10.1021/jp4002803 Luo, 2017, Distribution and role of Li in Li-doped MgO catalysts for oxidative coupling of methane, J Catal, 346, 57, 10.1016/j.jcat.2016.11.034 Masuno, 2010, High refractive index of 0.30 La2O3–0.70 Nb2O5 glass prepared by containerless processing, Appl Phys Express, 3, 10.1143/APEX.3.102601 Sun, 2016, Facet-controlled CeO2 nanocrystals for oxidative coupling of methane, J Nanosci Nanotechnol, 16, 4692, 10.1166/jnn.2016.11623 Huang, 2013, Exploiting shape effects of La2O3 nanocatalysts for oxidative coupling of methane reaction, Nanoscale, 5, 10844, 10.1039/c3nr03617k Feng, 2022, Synthesis and characterization of the flower-like LaxCe1–xO1.5+δ catalyst for low-temperature oxidative coupling of methane, J Energy Chem, 67, 342, 10.1016/j.jechem.2021.10.018 Palmer, 2002, Periodic density functional theory study of methane activation over La2O3:  activity of O2–, O–, O22–, oxygen point defect, and Sr2+ -doped surface sites, J Am Chem Soc, 124, 8452, 10.1021/ja0121235 Zavyalova, 2011, Statistical analysis of past catalytic data on oxidative methane coupling for new insights into the composition of high‐performance catalysts, ChemCatChem, 3, 1935, 10.1002/cctc.201100186 Wang, 2020, Mechanism of selective and complete oxidation in La2O3-catalyzed oxidative coupling of methane, Catal Sci Technol, 10, 2602, 10.1039/D0CY00141D Alvarez-Galvan, 2011, Direct methane conversion routes to chemicals and fuels, Catal Today, 171, 15, 10.1016/j.cattod.2011.02.028 Igenegbai, 2018, In search of membrane-catalyst materials for oxidative coupling of methane: performance and phase stability studies of gadolinium-doped barium cerate and the impact of Zr doping, Appl Catal B: Environ, 230, 29, 10.1016/j.apcatb.2018.02.040 Sollier, 2020, Synthesis and characterization of electrospun nanofibers of Sr-La-Ce oxides as catalysts for the oxidative coupling of methane, Ind Eng Chem Res, 59, 11419, 10.1021/acs.iecr.0c01154 Song, 2015, Monodisperse Sr-La2O3 hybrid nanofibers for oxidative coupling of methane to synthesize C2 hydrocarbons, Nanoscale, 7, 2260, 10.1039/C4NR06660J Deboy, 1988, Oxidative coupling of methane over alkaline earth promoted La2O3, J Chem Soc, Chem Commun, 982, 10.1039/c39880000982 Li, 2010, DFT studies of oxygen vacancies on undoped and doped La2O3 surfaces, J Phys Chem C, 114, 12234, 10.1021/jp103604b Mcfarland, 2013, Catalysis by doped oxides, Chem Rev, 113, 4391, 10.1021/cr300418s Lichtenstein, 1998, Ab initio calculations of quasiparticle band structure in correlated systems: LDA + + approach, Phys Rev B, 57, 10.1103/PhysRevB.57.6884 Kresse, 1996, Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set, Comp Mater Sci, 6, 15, 10.1016/0927-0256(96)00008-0 Perdew, 1996, Generalized gradient approximation made simple, Phys Rev Lett, 77, 3865, 10.1103/PhysRevLett.77.3865 Monkhorst, 1976, Special points for brillonin-zone integrations, Phys Rev B, 13, 5188, 10.1103/PhysRevB.13.5188 Sheppard, 2012, A generalized solid-state nudged elastic band method, J Chem Phys, 136, 10.1063/1.3684549 Sheppard, 2008, Optimization methods for finding minimum energy paths, J Chem Phys, 128, 10.1063/1.2841941 Olsen, 2004, Comparison of methods for finding saddle points without knowledge of the final states, J Chem Phys, 121, 9776, 10.1063/1.1809574 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 Alavi, 1998, CO oxidation on Pt(111): An ab initio density functional theory study, Phys Rev Lett, 80, 3650, 10.1103/PhysRevLett.80.3650 Wang, 2020, Strategies to improve the activity while maintaining the selectivity of oxidative coupling of methane at La2O3: A density functional theory study, ACS Catal, 10, 586, 10.1021/acscatal.9b03066 Li, 2011, Dissociation of methane on La2O3 surfaces doped with Cu, Mg, or Zn, J Phys Chem C, 115, 18239, 10.1021/jp2049603