Pooja Basera
Research Assoc-TheoreticalXray, Stanford Synchrotron Radiation Lightsource
Contact
https://orcid.org/0000-0001-9698-5067All Publications
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Molecular Approaches to the Mechanism of CO<sub>2 </sub>Reduction to Methanol by Cobalt Phthalocyanine
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
2026
View details for DOI 10.1021/jacs.6c06970
View details for Web of Science ID 001863541700001
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Electronic Role of a Buried Platinum Layer in TiO<sub>2</sub> for Selective Two-Electron Water Oxidation to H<sub>2</sub>O<sub>2</sub>
JOURNAL OF PHYSICAL CHEMISTRY C
2026
View details for DOI 10.1021/acs.jpcc.6c00559
View details for Web of Science ID 001723676600001
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Quantum confinement <i>vs.</i> mesoporosity in SnO<sub>2</sub>: oxygen vacancies dictate dominant formate selectivity in hybrid CO<sub>2</sub> electrolysis with unprecedented 480 mV energy savings
JOURNAL OF MATERIALS CHEMISTRY A
2026
View details for DOI 10.1039/d5ta09719c
View details for Web of Science ID 001698843500001
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Crossing the Oxo-Peroxo Wall for Selective Electrochemical Epoxidation.
Advanced science (Weinheim, Baden-Wurttemberg, Germany)
2025: e17229
Abstract
Electrochemical oxidation in water requires the formation of reactive oxygen species to be able to oxidize unsaturated hydrocarbons to epoxides, aldehydes, and ketones. These reactions, broadly classified as alternative oxidation reactions (AOR), directly compete with the prevalent oxygen evolution reaction (OER). In molecular catalysis, the Oxo-Wall dictates a transition from a stable oxo intermediate (OER active) to a meta-stable metal-oxo (OER inactive) generally occurs. In this work on heterogeneous catalysis, the same Oxo-Wall applies, however, a meta-stable oxo preferentially coordinates with lattice oxygen to form a more stable surface peroxo intermediate. A universal free energy onset of this process is identified at 3.39 eV under electrochemical activation in water and show that it is completely decoupled from the OER oxo species. Such decoupling gives rise to a new region of oxygen reactivity relevant for AOR where a selective oxidation of the unsaturated C-C bonds is predicted to occur instead of OER. A distinct AOR overpotential volcano is constructed and identify recently reported electrocatalysts, including palladium-platinum for propylene epoxidation and silver-nickel for ethylene epoxidation, along with others such as TiO2 and CuO. Broader implications and limitations of electrochemical AOR are discussed, highlighting their potential to enable electrochemically enhanced thermal catalysis.
View details for DOI 10.1002/advs.202517229
View details for PubMedID 41186102
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The Role of Cu3+ in the Oxygen Evolution Activity of Copper Oxides.
Journal of the American Chemical Society
2025
Abstract
Cu-based oxides and hydroxides represent an important class of materials from a catalytic and corrosion perspective. In this study, we investigate the formation of bulk and surface Cu3+ species that are stable under water oxidation catalysis in alkaline media. So far, no direct evidence existed for the presence of hydroxides (CuOOH) or oxides, which were primarily proposed by theory. This work directly places CuOOH in the oxygen evolution reaction (OER) Pourbaix stability region with a calculated free energy of -208.68 kJ/mol, necessitating a revision of known Cu-H2O phase diagrams. We also predict that the active sites of CuOOH for the OER are consistent with a bridge O* site between the two Cu3+ atoms with onset at ≥1.6 V vs the reversible hydrogen electrode (RHE), aligning with experimentally observed Cu2+/3+ oxidation waves in cyclic voltammetry of Fe-free and Fe-spiked copper in alkaline media. Trace amounts of Fe (2 μg/mL (ppm) to 5 μg/mL) in the solution measurably enhance the catalytic activity of the OER, likely due to the adsorption of Fe species that serve as the active sites . Importantly, modulation excitation X-ray absorption spectroscopy (ME-XAS) of a Cu thin-film electrode shows a distinct Cu3+ fingerprint under OER conditions at 1.8 V vs RHE. Additionally, in situ Raman spectroscopy of polycrystalline Cu in 0.1 mol/L (M) KOH revealed features consistent with those calculated for CuOOH in addition to CuO. Overall, this work provides direct evidence of bulk electrochemical Cu3+ species under OER conditions and expands our longstanding understanding of the oxidation mechanism and catalytic activity of copper.
View details for DOI 10.1021/jacs.4c18147
View details for PubMedID 40311110
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Rationalizing the Superior Catalytic Efficiency of Nickel Nitride vs Nickel Sulfide for Alkaline Hydrogen Evolution Reaction from Bubble Dynamics Study and Density Functional Theory (DFT) Calculations
ACS CATALYSIS
2025
View details for DOI 10.1021/acscatal.4c05777
View details for Web of Science ID 001425868500001
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Bidentate Lewis Base Ligand-Mediated Surface Stabilization and Modulation of the Electronic Structure of CsPbBr3 Perovskite Nanocrystals.
Journal of the American Chemical Society
2024
Abstract
The desorption of conventional ligands from the surface of halide perovskite nanocrystals (NCs) often causes their structural instability and deterioration of the optoelectronic properties. To address this challenge, we present an approach of using a bidentate Lewis base ligand, namely, 1,4-bis(diphenylphosphino)butane (DBPP), for the synthesis of CsPbBr3 NCs. The phosphine group of DBPP has a strong interaction with the PbBr2 precursor, forming a highly crystalline intermediate complex during the reaction. In the presence of oleic acid, the uncoordinated phosphine group of DBPP is converted into the phosphonium cation, which strongly binds to the surface bromide of the formed CsPbBr3 NCs through hydrogen bonding. Density functional theory calculations suggest that DBPP can strongly bind to the undercoordinated lead and surface bromide ions of CsPbBr3 NCs through its unprotonated and protonated phosphine groups, respectively. The robust binding of DBPP to the surface of perovskite NCs helps to preserve their structural integrity under various environmental stresses. Moreover, the electron density and energy levels are regulated in DBPP-capped CsPbBr3 NCs by the donation of electrons from the ligands to the NCs, resulting in their improved photocatalytic CO2 reduction performance. Our study highlights the potential of using bidentate ligands to stabilize the surface of perovskite NCs and modulate their optical and electronic properties.
View details for DOI 10.1021/jacs.4c13724
View details for PubMedID 39705016
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Trace Ru Incorporation Boosted Co2P Nanorods for Superior Water Electrolysis and Substrate-Paired Electrolysis Toward Value-Added Chemicals in Alkaline Medium.
Small (Weinheim an der Bergstrasse, Germany)
2024: e2405056
Abstract
Electro-valorization of biomass-derived chemicals has ensured sustainable production of value-added products, an effective approach for reducing carbon footprint, through renewable energy. Electrochemical oxidation and reduction reactions in aqueous media using H2O as a potential source for active hydrogenated and oxygenated species fulfill the purpose. In this study, Ru─Co2P nanorods are explored as a bifunctional electrocatalyst toward valorization of Organics at basic media. The in-situ electrogenerated Co3+ and Co4+ species act as active oxidants toward product selectivity. An overpotential of 68 mV is found for hydrogen evolution reaction (1 m NaOH) with Ru─Co2P. Further, used as cathode, Ru─Co2P effectively reduces furfuraldehyde to furfuryl alcohol and p-nitrophenol to p-aminophenol. Ru doping enables ease of formation of active species both for reduction and oxidation, faster charge transfer between catalyst to absorbates. Density Functional Theory calculation establishes Ru incorporation in Co2P surface results in enhanced adsorption of substrates. Ru doping modulates the electronic structure of Co2P which changes the density of states resulting in faster water dissociation and water splitting. To reach 10 mA cm-2 current density only 1.6 V is required for water electrolysis, whereas 1.4 V is enough for substrate-paired electrolysis with simultaneous oxidation of benzyl alcohol and reduction of p-nitro phenol.
View details for DOI 10.1002/smll.202405056
View details for PubMedID 39449551
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Oxidizing Role of Cu Cocatalysts in Unassisted Photocatalytic CO2Reduction Using p-GaN/Al2O3/Au/Cu Heterostructures.
ACS nano
2024
Abstract
Photocatalytic CO2 reduction to CO under unassisted (unbiased) conditions was recently demonstrated using heterostructure catalysts that combine p-type GaN with plasmonic Au nanoparticles and Cu nanoparticles as cocatalysts (p-GaN/Al2O3/Au/Cu). Here, we investigate the mechanistic role of Cu in p-GaN/Al2O3/Au/Cu under unassisted photocatalytic operating conditions using Cu K-edge X-ray absorption spectroscopy and first-principles calculations. Upon exposure to gas-phase CO2 and H2O vapor reaction conditions, the composition of the Cu nanoparticles is identified as a mixture of CuI and CuII oxide, hydroxide, and carbonate compounds without metallic Cu. These composition changes, indicating oxidative conditions, are rationalized by bulk Pourbaix thermodynamics. Under photocatalytic operating conditions with visible light excitation of the plasmonic Au nanoparticles, further oxidation of CuI to CuII is observed, indicating light-driven hole transfer from Au-to-Cu. This observation is supported by the calculated band alignments of the oxidized Cu compositions with plasmonic Au particles, where light-driven hole transfer from Au-to-Cu is found to be thermodynamically favored. These findings demonstrate that under unassisted (unbiased) gas-phase reaction conditions, Cu is found in carbonate-rich oxidized compositions rather than metallic Cu. These species then act as the active cocatalyst and play an oxidative rather than a reductive role in catalysis when coupled with plasmonic Au particles for light absorption, possibly opening an additional channel for water oxidation in this system.
View details for DOI 10.1021/acsnano.4c02088
View details for PubMedID 39037113
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Ligand Driven Control and F-Doping of Surface Characteristics in FASnI<sub>3</sub> Lead-Free Perovskites: Relation Between Molecular Dipoles, Surface Dipoles, Work Function Shifts, and Surface Strain
ADVANCED MATERIALS INTERFACES
2024; 11 (22)
View details for DOI 10.1002/admi.202400201
View details for Web of Science ID 001250889000001
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A-Site Modulation of Co-Ir Based Double Perovskite Oxides (A<sub>2</sub>CoIrO<sub>6</sub>, A = Sr, Nd, Pr, and Sm) for Maximization of Water Oxidation and Hybrid Electrolysis Derived Isopropanol Upconversion in Acid Medium
ACS SUSTAINABLE CHEMISTRY & ENGINEERING
2023; 12 (2): 849-859
View details for DOI 10.1021/acssuschemeng.3c05753
View details for Web of Science ID 001143583300001
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Interfacial engineering to modulate surface dipoles, work functions and dielectric confinement of halide perovskites
NANOSCALE
2023; 15 (28): 11884-11897
Abstract
The interfacial properties between perovskite photoactive and charge transport layers are critical for device performance and operational stability. Therefore, an accurate theoretical description of the link between surface dipoles and work functions is of scientific and practical interest. We show that for a CsPbBr3 perovskite surface functionalized by dipolar ligand molecules, the interplay between surface dipoles, charge transfers, and local strain effects leads to upward or downward shifts of the valence level. We further demonstrate that the contribution of individual molecular entities to the surface dipoles and electric susceptibilities are essentially additive. Finally, we compare our results to those predicted from conventional classical approaches based on a capacitor model that links the induced vacuum level shift and the molecular dipole moment. Our findings identify recipes to fine-tune materials work functions that provide valuable insights into the interfacial engineering of this family of semiconductors.
View details for DOI 10.1039/d3nr01126g
View details for Web of Science ID 001022035100001
View details for PubMedID 37404174
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Chalcogenide Perovskites (ABS<sub>3</sub>; A = Ba, Ca, Sr; B = Hf, Sn): An Emerging Class of Semiconductors for Optoelectronics
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
2022; 13 (28): 6439-6446
Abstract
Chalcogenide perovskites have received considerable interest in the photovoltaic research community because of their stability, nontoxicity, and lead-free composition. However, because of the huge computational cost, theoretical study focusing on excitonic and polaronic properties is not explored rigorously. Herein, we capture the excitonic and polaronic effects in a series of chalcogenide perovskites ABS3, where A = Ba, Ca, Sr and B = Hf, Sn, by employing state-of-the-art hybrid density functional theory and many-body perturbative approaches, viz., GW and BSE. We find that they possess an exciton binding energy larger than that of 3D inorganic-organic hybrid perovskites. We examine the interplay of electronic and ionic contributions to the dielectric screening and conclude that the electronic contribution is dominant over the ionic contribution. Using the Feynman polaron model, polaron parameters are computed, and charge-separated polaronic states are less stable than bound excitons. Finally, the theoretically calculated spectroscopic limited maximum efficiency suggests that among all chalcogenide perovskites, CaSnS3 could serve as the best choice for photovoltaic applications.
View details for DOI 10.1021/acs.jpclett.2c01337
View details for Web of Science ID 000895397500001
View details for PubMedID 35816174
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A Theoretical Framework for Microscopic Surface and Interface Dipoles, Work Functions, and Valence Band Alignments in 2D and 3D Halide Perovskite Heterostructures
ACS ENERGY LETTERS
2022; 7 (1): 349-357
View details for DOI 10.1021/acsenergylett.1c02459
View details for Web of Science ID 000736540600001
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Capturing excitonic and polaronic effects in lead iodide perovskites using many-body perturbation theory
JOURNAL OF MATERIALS CHEMISTRY C
2021; 9 (47): 17113-17123
View details for DOI 10.1039/d1tc03843e
View details for Web of Science ID 000721857900001
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Theoretical insights to excitonic effect in lead bromide perovskites
APPLIED PHYSICS LETTERS
2021; 118 (19)
View details for DOI 10.1063/5.0044146
View details for Web of Science ID 000649073600014
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Understanding the efficient electrocatalytic activities of MoSe<sub>2</sub>-Cu<sub>2</sub>S nanoheterostructures
JOURNAL OF MATERIALS CHEMISTRY A
2021; 9 (15): 9837-9848
View details for DOI 10.1039/d1ta01255j
View details for Web of Science ID 000637415800001
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Lead-Free Alloyed Double-Perovskite Nanocrystals of Cs<sub>2</sub>(Na<sub><i>x</i></sub>Ag<sub>1-<i>x</i></sub>)BiBr<sub>6</sub> with Tunable Band Gap
JOURNAL OF PHYSICAL CHEMISTRY C
2021; 125 (3): 1954-1962
View details for DOI 10.1021/acs.jpcc.0c09554
View details for Web of Science ID 000614317500035
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Understanding the role of Sn substitution and Pb-□ in enhancing the optical properties and solar cell efficiency of CH(NH<sub>2</sub>)<sub>2</sub>Pb<sub>1-<i>x</i>-<i>y</i></sub>Sn<i><sub>x</sub></i>□<i><sub>y</sub></i>Br<sub>3</sub>
JOURNAL OF MATERIALS CHEMISTRY C
2020; 8 (30): 10362-10368
View details for DOI 10.1039/d0tc01484b
View details for Web of Science ID 000556197600020
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Understanding the Ionic Diffusivity in the (Meta)Stable (Un)doped Solid-State Electrolyte from First-Principles: A Case Study of LISICON
JOURNAL OF PHYSICAL CHEMISTRY C
2020; 124 (32): 17485-17493
View details for DOI 10.1021/acs.jpcc.0c03551
View details for Web of Science ID 000562945600005
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Role of Defects in Photocatalytic Water Splitting: Monodoped vs Codoped SrTiO<sub>3</sub>
JOURNAL OF PHYSICAL CHEMISTRY C
2020; 124 (19): 10272-10279
View details for DOI 10.1021/acs.jpcc.9b11160
View details for Web of Science ID 000535281300003
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Reducing lead toxicity in the methylammonium lead halide MAPbI<sub>3</sub>: Why Sn substitution should be preferred to Pb vacancy for optimum solar cell efficiency
PHYSICAL REVIEW B
2020; 101 (5)
View details for DOI 10.1103/PhysRevB.101.054108
View details for Web of Science ID 000515618500001
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Enhanced Photocurrent Owing to Shuttling of Charge Carriers across 4-Aminothiophenol-Functionalized MoSe<sub>2</sub>-CsPbBr<sub>3</sub> Nanohybrids
ACS APPLIED MATERIALS & INTERFACES
2020; 12 (6): 7317-7325
Abstract
Mixed-dimensional van der Waals nanohybrids (MvNHs) of two-dimensional transition-metal dichalcogenides (TMDs) and zero-dimensional perovskites are highly promising candidates for high-performance photonic device applications. However, the growth of perovskites over the surface of TMDs has been a challenging task due to the distinguishable surface chemistry of these two different classes of materials. Here, we demonstrate a synthetic route for the design of MoSe2-CsPbBr3 MvNHs using a bifunctional ligand, i.e., 4-aminothiophenol. Close contact between these two materials is established via a bridge that leads to the formation of a donor-bridge-acceptor system. The presence of the small conjugated ligand facilitates faster charge diffusion across MoSe2-CsPbBr3 interfaces. Density functional theory calculations confirm the type-II band alignment of the constituents within the MvNHs. The MoSe2-CsPbBr3 nanohybrids show much higher photocurrent (∼2 × 104-fold photo-to-dark current ratio) as compared to both pure CsPbBr3 nanocrystals and pristine MoSe2 nanosheets owing to the synergistic effect of pronounced light-matter interactions followed by efficient charge separation and transportation. This study suggests the use of a bifunctional ligand to construct a nanohybrid system to tune the optoelectronic properties for potential applications in photovoltaic devices.
View details for DOI 10.1021/acsami.9b20050
View details for Web of Science ID 000514256400052
View details for PubMedID 31933353
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<i>Ab</i>-<i>initio</i> study on opto-electronic properties of non-metal doped TiO<sub>2</sub>
ELSEVIER. 2020: 94-96
View details for DOI 10.1016/j.matpr.2019.05.393
View details for Web of Science ID 000536942900017
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Thermodynamic stability and electronic structure of bimetallic clusters (TM<sub>x</sub>Mg<sub>y</sub>O<sub>z</sub>)
ELSEVIER. 2020: 134-137
View details for DOI 10.1016/j.matpr.2019.06.657
View details for Web of Science ID 000536942900026
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Self energy and excitonic effect in (un)doped TiO<sub>2</sub> anatase: a comparative study of hybrid DFT, GW and BSE to explore optical properties
JOURNAL OF MATERIALS CHEMISTRY C
2019; 7 (45): 14284-14293
View details for DOI 10.1039/c9tc05002g
View details for Web of Science ID 000503215800024
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Band Gap Engineering in Cs<sub>2</sub>(Na<sub>x</sub>Ag<sub>1-x</sub>)BiCl<sub>6</sub> Double Perovskite Nanocrystals
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
2019; 10 (17): 5173-5181
Abstract
Lead-free double perovskite materials, A2M(I)M'(III)X6, have recently attracted attention as environment-friendly alternatives to lead-based perovskites, APbX3, because of both rich fundamental science and potential applications. We report band gap tuning via alloying of Cs2AgBiCl6 nanocrystals (NCs) with nontoxic, abundant Na. It results in a series of Cs2NaxAg1-xBiCl6 (x = 0, 0.25, 0.5, 0.75, and 1) double perovskite NCs, leading to increase in optical band gap from 3.39 eV (x = 0) to 3.82 eV (x = 1) and 30-fold increment in weak photoluminescence. The tuning of band gap has been further explored by electronic structure calculation under the framework of density functional theory (DFT). The latter confirms that the increase in band gap is due to reduction of Ag contribution near valence band maxima (VBM) on incorporation of Na ion in place of Ag. These alloyed double perovskites can have useful potential applications in optoelectronic devices.
View details for DOI 10.1021/acs.jpclett.9b02168
View details for Web of Science ID 000484884300062
View details for PubMedID 31415179
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Stability of non-metal dopants to tune the photo-absorption of TiO<sub>2</sub> at realistic temperatures and oxygen partial pressures: A hybrid DFT study
SCIENTIFIC REPORTS
2019; 9: 11427
Abstract
TiO2 anatase is considered to play a significant importance in energy and environmental research. However, for developing artificial photosynthesis with TiO2, the major drawback is its large bandgap of 3.2 eV. Several non-metals have been used experimentally for extending the TiO2 photo-absorption to the visible region of the spectrum. It's therefore of paramount importance to provide theoretical guidance to experiment about the kind of defects that are thermodynamically stable at a realistic condition (e.g. Temperature (T), oxygen partial pressure ([Formula: see text]), doping). However, disentangling the relative stability of different types of defects (viz. substitution, interstitial, etc.) as a function of charge state and realistic T, [Formula: see text] is quite challenging. We report here using state-of-the-art first-principles based methodologies, the stability and meta-stability of different non-metal dopants X (X = N, C, S, Se) at various charge states and realistic conditions. The ground state electronic structure is very accurately calculated via density functional theory with hybrid functionals, whereas the finite T and [Formula: see text] effects are captured by ab initio atomistic thermodynamics under harmonic approximations. On comparing the defect formation energies at a given T and [Formula: see text] (relevant to the experiment), we have found that Se interstitial defect (with two hole trapped) is energetically most favored in the p-type region, whereas N substitution (with one electron trapped) is the most abundant defect in the n-type region to provide visible region photo-absorption in TiO2. Our finding validates that the most stable defects in X doped TiO2 are not the neutral defects but the charged defects. The extra stability of [Formula: see text] is carefully analyzed by comparing the individual effect of bond-making/breaking and the charge carrier trapping energies.
View details for DOI 10.1038/s41598-019-47710-7
View details for Web of Science ID 000478864200018
View details for PubMedID 31388023
View details for PubMedCentralID PMC6684643
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Unraveling Thermodynamic Stability, Catalytic Activity, and Electronic Structure of [TM<i><sub>x</sub></i>Mg<i><sub>y</sub></i>O<i><sub>z</sub></i>]<SUP>+/0/-</SUP> Clusters at Realistic Conditions: A Hybrid DFT and <i>ab Initio</i> Thermodynamics Study
JOURNAL OF PHYSICAL CHEMISTRY C
2019; 123 (25): 15495-15502
View details for DOI 10.1021/acs.jpcc.9b01619
View details for Web of Science ID 000473251300014
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Elucidating the origin of magnetic ordering in ferroelectric BaTiO<sub>3-δ</sub> thin film via electronic structure modification
JOURNAL OF PHYSICS-CONDENSED MATTER
2019; 31 (20): 205001
Abstract
With the motive of unraveling the origin of native vacancy induced magnetization in ferroelectric perovskite oxide systems, here we explore the consequences of electronic structure modification in magnetic ordering of oxygen deficient epitaxial BaTiO[Formula: see text] thin films. Our adapted methodology employs state-of-the-art experimental approaches viz. photo-emission, photo-absorption spectroscopies, magnetometric measurements duly combined with first principles based theoretical methods within the frame work of density functional theory (DFT and DFT+U) calculations. Oxygen vacancy (O[Formula: see text]) is observed leading partial population of Ti 3d (t 2g ), which induces defect state in electronic structure near the Fermi level and reduces the band gap. The oxygen deficient BaTiO2.75 film reveals Mott-Hubbard insulator characteristic, in contrast to the band gap insulating nature of the stoichiometric BaTiO3. The observed magnetic ordering is attributed to the asymmetric distribution of spin polarized charge density in the vicinity of O[Formula: see text] site, which originates unequal magnetic moment values at first and second nearest neighboring Ti sites, respectively. Hereby, we present an exclusive method for maneuvering the band gap and on-site electron correlation energy with consequences on magnetic properties of BaTiO[Formula: see text] system, which can open a gateway for designing novel single phase multiferroic system.
View details for DOI 10.1088/1361-648X/ab06d5
View details for Web of Science ID 000461516300001
View details for PubMedID 30759426
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Elucidating the Role of Temperature and Pressure to the Thermodynamic Stability of Charged Defects in Complex Metal-Hydrides: A Case Study of NaAlH<sub>4</sub>
JOURNAL OF PHYSICAL CHEMISTRY C
2019; 123 (1): 62-69
View details for DOI 10.1021/acs.jpcc.8b08687
View details for Web of Science ID 000455561100007
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Electronic, Magnetic and Optical properties of C, N-Doped TiO<sub>2</sub> Anatase: A Hybrid Density Functional Study
edited by Biswas, A., Sharma, V. K., Yusuf, S. M.
AMER INST PHYSICS. 2019
View details for DOI 10.1063/1.5113233
View details for Web of Science ID 000504650100395
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Electronic Structure and Thermodynamic Stability of Ternary Clusters (Ni<sub>1</sub>Mg<sub>1</sub>O<i><sub>x</sub></i>)
edited by Biswas, A., Sharma, V. K., Yusuf, S. M.
AMER INST PHYSICS. 2019
View details for DOI 10.1063/1.5113029
View details for Web of Science ID 000504650100191
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Structure and Electronic Properties of Transition-Metal/Mg Bimetallic Clusters at Realistic Temperatures and Oxygen Partial Pressures
JOURNAL OF PHYSICAL CHEMISTRY C
2018; 122 (29): 16788-16794
View details for DOI 10.1021/acs.jpcc.8b03787
View details for Web of Science ID 000440520500036