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8 records
All sourcesNASA NTRSDOE OSTI
NASA NTRS2002

Atomistic Modeling of Surface and Bulk Properties of Cu, Pd and the Cu-Pd System

The BFS (Bozzolo-Ferrante-Smith) method for alloys is applied to the study of the Cu-Pd system. A variety of issues are analyzed and discussed, including the properties of pure Cu or Pd crystals (surface energies, surface relaxations), Pd/Cu and Cu/Pd surface alloys, segregation of Pd (or Cu) in Cu (or Pd), concentration dependence of the lattice parameter of the high temperature fcc CuPd solid solution, the formation and properties of low temperature ordered phases, and order-disorder transition temperatures. Emphasis is made on the ability of the method to describe these properties on the basis of a minimum set of BFS universal parameters that uniquely characterize the Cu-Pd system.

Bozzolo, Guillermo↗
DOE OSTI2025

Fundamental Interactions of Bimetallic Cu x Pd y ( x + y = 4) Clusters Supported on the α-WC(0001) Surface and Their Performance for CO 2 Adsorption and Dissociation

The tungsten carbide α-WC(0001) surface, an active system for the activation of H 2 and important hydrogenation processes involving unsaturated hydrocarbons, can serve as a support of bimetallic clusters to produce materials with unique catalytic properties, opening routes for a wide range of technical applications. In particular, Cu x Pd y clusters are of particular interest because they combine metals with different properties. A stochastic method was applied to obtain the geometry of Cu x Pd y (x + y = 4) bare clusters, evaluating thousands of possibilities to obtain stable structures, yielding one isomer for Cu 4 , Cu 2 Pd 2 , Cu 1 Pd 3 , and Pd 4 and two isomers for Cu 3 Pd 1 . These clusters were supported on C and W terminations of the tungsten carbide (0001) surface, exploring all of the binding possibilities. The adsorption energies on the C and W terminations are in the ranges from −2.51 to −3.02 eV and from −2.26 to −3.30 eV, respectively. The strongest and weakest binding was seen for monometallic Cu 4 and Pd 4 clusters on both C and W terminations, while the Cu-Pd bimetallics have intermediate adsorption energies but lack a clear trend in terms of composition. The location of Cu x Pd y clusters over the (0001) surface induces a decrease in the work function relative to the pristine surface, while the cluster-surface Bader charge transfer and variations in the partial density of states point to changes in the electronic structure of the carbide atoms upon binding of the metallic clusters. The d-band center of the Cu x Pd y deposited on WC(0001) indicates an intermediate reactivity among Cu(111) and Pd(111) surfaces, modulating the reactivity with small numbers of Cu and Pd atoms, i.e., atom economy in catalyst design. The likelihood of existence of the most stable Cu x Pd y (x + y = 4) clusters in the temperature range of 298-400 K is 100%. The composite Cu x Pd y /α-WC(0001) (x + y = 4), is a nontrivial system since 22 isomers are needed to completely describe its structural properties. Among the isomers, seven structures are necessary to represent Cu 3 Pd 1 /α-WC(0001), five for Pd 4 /α-WC(0001), two for Cu 4 /α-WC(0001), and four for Cu 2 Pd 2 /α-WC(0001) and Cu 1 Pd 3 /α-WC(0001). The large number of cluster isomers supported on the tungsten carbide surface opens the door for several applications in the heterogeneous catalysis of the Cu x Pd y /α-WC(0001) composite, with the possibility of modulating the geometric, electronic, and chemical properties according to a desired application. Test studies for the adsorption of CO 2 indicate that the Cu x Pd y /α-WC(0001) composites are highly active for the adsorption and decomposition of the molecule, with bimetallic and admetal-carbide interactions playing a key role in the binding performance. In conclusion, this high activity indicates that these systems should be useful as catalysts for the conversion of CO 2 to oxygenates or light alkanes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Engineering a Cu‐Pd Paddle‐Wheel Metal–Organic Framework for Selective CO 2 Electroreduction

Optimizing the binding energy between the intermediate and the active site is a key factor for tuning catalytic product selectivity and activity in the electrochemical carbon dioxide reduction reaction. Copper active sites are known to reduce CO 2 to hydrocarbons and oxygenates, but suffer from poor product selectivity due to the moderate binding energies of several of the reaction intermediates. Here, we report an ion exchange strategy to construct Cu−Pd paddle wheel dimers within Cu-based metal–organic frameworks (MOFs), [Cu 3-x Pd x (BTC) 2 ] (BTC=benzentricarboxylate), without altering the overall MOF structural properties. Compared to the pristine Cu MOF ([Cu 3 (BTC) 2 ], HKUST-1), the Cu−Pd MOF shifts CO 2 electroreduction products from diverse chemical species to selective CO generation. In situ X-ray absorption fine structure analysis of the catalyst oxidation state and local geometry, combined with theoretical calculations, reveal that the incorporation of Pd within the Cu−Pd paddle wheel node structure of the MOF promotes adsorption of the key intermediate COOH* at the Cu site. This permits CO-selective catalytic mechanisms and thus advances our understanding of the interplay between structure and activity toward electrochemical CO 2 reduction using molecular catalysts.

CO2 electroreduction reaction↗
DOE OSTI2020

Materials Data on Cu3Pd by Materials Project

Cu3Pd is Uranium Silicide-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are four inequivalent Pd sites. In the first Pd site, Pd is bonded to twelve Cu atoms to form PdCu12 cuboctahedra that share corners with four equivalent CuCu8Pd4 cuboctahedra, corners with eight PdCu12 cuboctahedra, edges with four equivalent PdCu12 cuboctahedra, edges with twenty CuCu8Pd4 cuboctahedra, faces with five PdCu12 cuboctahedra, and faces with thirteen CuCu8Pd4 cuboctahedra. There are eight shorter (2.62 Å) and four longer (2.64 Å) Pd–Cu bond lengths. In the second Pd site, Pd is bonded to twelve Cu atoms to form PdCu12 cuboctahedra that share corners with twelve PdCu12 cuboctahedra, edges with twenty-four CuCu8Pd4 cuboctahedra, faces with six PdCu12 cuboctahedra, and faces with twelve CuCu8Pd4 cuboctahedra. There are eight shorter (2.62 Å) and four longer (2.64 Å) Pd–Cu bond lengths. In the third Pd site, Pd is bonded to twelve Cu atoms to form PdCu12 cuboctahedra that share corners with four equivalent CuCu8Pd4 cuboctahedra, corners with eight PdCu12 cuboctahedra, edges with four equivalent PdCu12 cuboctahedra, edges with twenty CuCu8Pd4 cuboctahedra, faces with five PdCu12 cuboctahedra, and faces with thirteen CuCu8Pd4 cuboctahedra. There are eight shorter (2.62 Å) and four longer (2.64 Å) Pd–Cu bond lengths. In the fourth Pd site, Pd is bonded to twelve Cu atoms to form PdCu12 cuboctahedra that share corners with twelve PdCu12 cuboctahedra, edges with twenty-four CuCu8Pd4 cuboctahedra, faces with six PdCu12 cuboctahedra, and faces with twelve CuCu8Pd4 cuboctahedra. There are eight shorter (2.62 Å) and four longer (2.64 Å) Pd–Cu bond lengths. There are nine inequivalent Cu sites. In the first Cu site, Cu is bonded to four Pd and eight Cu atoms to form CuCu8Pd4 cuboctahedra that share corners with twelve CuCu8Pd4 cuboctahedra, edges with eight PdCu12 cuboctahedra, edges with sixteen CuCu8Pd4 cuboctahedra, faces with four PdCu12 cuboctahedra, and faces with fourteen CuCu8Pd4 cuboctahedra. There are four shorter (2.62 Å) and four longer (2.64 Å) Cu–Cu bond lengths. In the second Cu site, Cu is bonded to four equivalent Pd and eight Cu atoms to form CuCu8Pd4 cuboctahedra that share corners with twelve CuCu8Pd4 cuboctahedra, edges with eight PdCu12 cuboctahedra, edges with sixteen CuCu8Pd4 cuboctahedra, faces with four equivalent PdCu12 cuboctahedra, and faces with fourteen CuCu8Pd4 cuboctahedra. All Cu–Cu bond lengths are 2.62 Å. In the third Cu site, Cu is bonded to four equivalent Pd and eight Cu atoms to form CuCu8Pd4 cuboctahedra that share corners with four equivalent PdCu12 cuboctahedra, corners with eight CuCu8Pd4 cuboctahedra, edges with four equivalent PdCu12 cuboctahedra, edges with twenty CuCu8Pd4 cuboctahedra, faces with five PdCu12 cuboctahedra, and faces with thirteen CuCu8Pd4 cuboctahedra. All Cu–Cu bond lengths are 2.62 Å. In the fourth Cu site, Cu is bonded to four equivalent Pd and eight Cu atoms to form CuCu8Pd4 cuboctahedra that share corners with four equivalent PdCu12 cuboctahedra, corners with eight CuCu8Pd4 cuboctahedra, edges with four equivalent PdCu12 cuboctahedra, edges with twenty CuCu8Pd4 cuboctahedra, faces with five PdCu12 cuboctahedra, and faces with thirteen CuCu8Pd4 cuboctahedra. All Cu–Cu bond lengths are 2.62 Å. In the fifth Cu site, Cu is bonded to four Pd and eight Cu atoms to form CuCu8Pd4 cuboctahedra that share corners with twelve CuCu8Pd4 cuboctahedra, edges with eight PdCu12 cuboctahedra, edges with sixteen CuCu8Pd4 cuboctahedra, faces with four PdCu12 cuboctahedra, and faces with fourteen CuCu8Pd4 cuboctahedra. All Cu–Cu bond lengths are 2.64 Å. In the sixth Cu site, Cu is bonded to four Pd and eight Cu atoms to form CuCu8Pd4 cuboctahedra that share corners with twelve CuCu8Pd4 cuboctahedra, edges with eight PdCu12 cuboctahedra, edges with sixteen CuCu8Pd4 cuboctahedra, faces with four PdCu12 cuboctahedra, and faces with fourteen CuCu8Pd4 cuboctahedra. There are two shorter (2.62 Å) and four longer (2.64 Å) Cu–Cu bond lengths. In the seventh Cu site, Cu is bonded to four equivalent Pd and eight equivalent Cu atoms to form CuCu8Pd4 cuboctahedra that share corners with twelve CuCu8Pd4 cuboctahedra, edges with eight equivalent PdCu12 cuboctahedra, edges with sixteen equivalent CuCu8Pd4 cuboctahedra, faces with four equivalent PdCu12 cuboctahedra, and faces with fourteen CuCu8Pd4 cuboctahedra. In the eighth Cu site, Cu is bonded to four equivalent Pd and eight Cu atoms to form CuCu8Pd4 cuboctahedra that share corners with twelve CuCu8Pd4 cuboctahedra, edges with eight equivalent PdCu12 cuboctahedra, edges with sixteen CuCu8Pd4 cuboctahedra, faces with four equivalent PdCu12 cuboctahedra, and faces with fourteen CuCu8Pd4 cuboctahedra. All Cu–Cu bond lengths are 2.64 Å. In the ninth Cu site, Cu is bonded to four equivalent Pd and eight Cu atoms to form CuCu8Pd4 cuboctahedra that share corners with twelve CuCu8Pd4 cuboctahedra, edges with eight equivalent PdCu12 cuboctahedra, edges with sixteen CuCu8Pd4 cuboctahedra, faces with four equivalent PdCu12 cuboctahedra, and faces with fourteen CuCu8Pd4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu3Pd by Materials Project

Cu3Pd is Uranium Silicide-like structured and crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are seven inequivalent Pd sites. In the first Pd site, Pd is bonded to twelve Cu atoms to form PdCu12 cuboctahedra that share corners with four equivalent CuCu8Pd4 cuboctahedra, corners with eight PdCu12 cuboctahedra, edges with four equivalent PdCu12 cuboctahedra, edges with twenty CuCu8Pd4 cuboctahedra, faces with five PdCu12 cuboctahedra, and faces with thirteen CuCu8Pd4 cuboctahedra. There are a spread of Pd–Cu bond distances ranging from 2.60–2.63 Å. In the second Pd site, Pd is bonded to twelve Cu atoms to form PdCu12 cuboctahedra that share corners with twelve PdCu12 cuboctahedra, edges with twenty-four CuCu8Pd4 cuboctahedra, faces with six PdCu12 cuboctahedra, and faces with twelve CuCu8Pd4 cuboctahedra. All Pd–Cu bond lengths are 2.63 Å. In the third Pd site, Pd is bonded to twelve Cu atoms to form PdCu12 cuboctahedra that share corners with twelve PdCu12 cuboctahedra, edges with twenty-four CuCu8Pd4 cuboctahedra, faces with six PdCu12 cuboctahedra, and faces with twelve CuCu8Pd4 cuboctahedra. There are eight shorter (2.62 Å) and four longer (2.63 Å) Pd–Cu bond lengths. In the fourth Pd site, Pd is bonded to twelve Cu atoms to form PdCu12 cuboctahedra that share corners with four equivalent CuCu8Pd4 cuboctahedra, corners with eight PdCu12 cuboctahedra, edges with four equivalent PdCu12 cuboctahedra, edges with twenty CuCu8Pd4 cuboctahedra, faces with five PdCu12 cuboctahedra, and faces with thirteen CuCu8Pd4 cuboctahedra. There are four shorter (2.63 Å) and eight longer (2.64 Å) Pd–Cu bond lengths. In the fifth Pd site, Pd is bonded to twelve Cu atoms to form PdCu12 cuboctahedra that share corners with four equivalent CuCu8Pd4 cuboctahedra, corners with eight PdCu12 cuboctahedra, edges with four equivalent PdCu12 cuboctahedra, edges with twenty CuCu8Pd4 cuboctahedra, faces with five PdCu12 cuboctahedra, and faces with thirteen CuCu8Pd4 cuboctahedra. There are a spread of Pd–Cu bond distances ranging from 2.60–2.63 Å. In the sixth Pd site, Pd is bonded to twelve Cu atoms to form PdCu12 cuboctahedra that share corners with four equivalent CuCu8Pd4 cuboctahedra, corners with eight PdCu12 cuboctahedra, edges with four equivalent PdCu12 cuboctahedra, edges with twenty CuCu8Pd4 cuboctahedra, faces with five PdCu12 cuboctahedra, and faces with thirteen CuCu8Pd4 cuboctahedra. There are four shorter (2.63 Å) and eight longer (2.64 Å) Pd–Cu bond lengths. In the seventh Pd site, Pd is bonded to twelve Cu atoms to form PdCu12 cuboctahedra that share corners with twelve PdCu12 cuboctahedra, edges with twenty-four CuCu8Pd4 cuboctahedra, faces with six PdCu12 cuboctahedra, and faces with twelve CuCu8Pd4 cuboctahedra. There are four shorter (2.62 Å) and eight longer (2.63 Å) Pd–Cu bond lengths. There are sixteen inequivalent Cu sites. In the first Cu site, Cu is bonded to four equivalent Pd and eight Cu atoms to form CuCu8Pd4 cuboctahedra that share corners with four equivalent PdCu12 cuboctahedra, corners with eight CuCu8Pd4 cuboctahedra, edges with four equivalent PdCu12 cuboctahedra, edges with twenty CuCu8Pd4 cuboctahedra, faces with five PdCu12 cuboctahedra, and faces with thirteen CuCu8Pd4 cuboctahedra. There are four shorter (2.63 Å) and four longer (2.64 Å) Cu–Cu bond lengths. In the second Cu site, Cu is bonded to four equivalent Pd and eight Cu atoms to form CuCu8Pd4 cuboctahedra that share corners with twelve CuCu8Pd4 cuboctahedra, edges with eight PdCu12 cuboctahedra, edges with sixteen CuCu8Pd4 cuboctahedra, faces with four equivalent PdCu12 cuboctahedra, and faces with fourteen CuCu8Pd4 cuboctahedra. All Cu–Cu bond lengths are 2.62 Å. In the third Cu site, Cu is bonded to four Pd and eight Cu atoms to form CuCu8Pd4 cuboctahedra that share corners with twelve CuCu8Pd4 cuboctahedra, edges with eight PdCu12 cuboctahedra, edges with sixteen CuCu8Pd4 cuboctahedra, faces with four PdCu12 cuboctahedra, and faces with fourteen CuCu8Pd4 cuboctahedra. There are four shorter (2.61 Å) and four longer (2.63 Å) Cu–Cu bond lengths. In the fourth Cu site, Cu is bonded to four Pd and eight Cu atoms to form CuCu8Pd4 cuboctahedra that share corners with twelve CuCu8Pd4 cuboctahedra, edges with eight PdCu12 cuboctahedra, edges with sixteen CuCu8Pd4 cuboctahedra, faces with four PdCu12 cuboctahedra, and faces with fourteen CuCu8Pd4 cuboctahedra. There are four shorter (2.63 Å) and two longer (2.64 Å) Cu–Cu bond lengths. In the fifth Cu site, Cu is bonded to four equivalent Pd and eight Cu atoms to form CuCu8Pd4 cuboctahedra that share corners with four equivalent PdCu12 cuboctahedra, corners with eight CuCu8Pd4 cuboctahedra, edges with four equivalent PdCu12 cuboctahedra, edges with twenty CuCu8Pd4 cuboctahedra, faces with five PdCu12 cuboctahedra, and faces with thirteen CuCu8Pd4 cuboctahedra. All Cu–Cu bond lengths are 2.60 Å. In the sixth Cu site, Cu is bonded to four Pd and eight Cu atoms to form CuCu8Pd4 cuboctahedra that share corners with twelve CuCu8Pd4 cuboctahedra, edges with eight PdCu12 cuboctahedra, edges with sixteen CuCu8Pd4 cuboctahedra, faces with four PdCu12 cuboctahedra, and faces with fourteen CuCu8Pd4 cuboctahedra. There are six shorter (2.63 Å) and two longer (2.64 Å) Cu–Cu bond lengths. In the seventh Cu site, Cu is bonded to four Pd and eight Cu atoms to form CuCu8Pd4 cuboctahedra that share corners with twelve CuCu8Pd4 cuboctahedra, edges with eight PdCu12 cuboctahedra, edges with sixteen CuCu8Pd4 cuboctahedra, faces with four PdCu12 cuboctahedra, and faces with fourteen CuCu8Pd4 cuboctahedra. There are two shorter (2.61 Å) and four longer (2.63 Å) Cu–Cu bond lengths. In the eighth Cu site, Cu is bonded to four Pd and eight Cu atoms to form CuCu8Pd4 cuboctahedra that share corners with twelve CuCu8Pd4 cuboctahedra, edges with eight PdCu12 cuboctahedra, edges with sixteen CuCu8Pd4 cuboctahedra, faces with four PdCu12 cuboctahedra, and faces with fourteen CuCu8Pd4 cuboctahedra. There are two shorter (2.62 Å) and four longer (2.63 Å) Cu–Cu bond lengths. In the ninth Cu site, Cu is bonded to four Pd and eight Cu atoms to form distorted CuCu8Pd4 cuboctahedra that share corners with twelve CuCu8Pd4 cuboctahedra, edges with eight PdCu12 cuboctahedra, edges with sixteen CuCu8Pd4 cuboctahedra, faces with four PdCu12 cuboctahedra, and faces with fourteen CuCu8Pd4 cuboctahedra. There are two shorter (2.60 Å) and four longer (2.63 Å) Cu–Cu bond lengths. In the tenth Cu site, Cu is bonded to four Pd and eight Cu atoms to form CuCu8Pd4 cuboctahedra that share corners with twelve CuCu8Pd4 cuboctahedra, edges with eight PdCu12 cuboctahedra, edges with sixteen CuCu8Pd4 cuboctahedra, faces with four PdCu12 cuboctahedra, and faces with fourteen CuCu8Pd4 cuboctahedra. There are four shorter (2.63 Å) and two longer (2.64 Å) Cu–Cu bond lengths. In the eleventh Cu site, Cu is bonded to four equivalent Pd and eight Cu atoms to form CuCu8Pd4 cuboctahedra that share corners with twelve CuCu8Pd4 cuboctahedra, edges with eight PdCu12 cuboctahedra, edges with sixteen CuCu8Pd4 cuboctahedra, faces with four equivalent PdCu12 cuboctahedra, and faces with fourteen CuCu8Pd4 cuboctahedra. In the twelfth Cu site, Cu is bonded to four Pd and eight Cu atoms to form CuCu8Pd4 cuboctahedra that share corners with twelve CuCu8Pd4 cuboctahedra, edges with eight PdCu12 cuboctahedra, edges with sixteen CuCu8Pd4 cuboctahedra, faces with four PdCu12 cuboctahedra, and faces with fourteen CuCu8Pd4 cuboctahedra. Both Cu–Cu bond lengths are 2.62 Å. In the thirteenth Cu site, Cu is bonded to four equivalent Pd and eight Cu atoms to form CuCu8Pd4 cuboctahedra that share corners with twelve CuCu8Pd4 cuboctahedra, edges with eight PdCu12 cuboctahedra, edges with sixteen CuCu8Pd4 cuboctahedra, faces with four equivalent PdCu12 cuboctahedra, and faces with fourteen CuCu8Pd4 cuboctahedra. In the fourteenth Cu site, Cu is bonded to four equivalent Pd and eight Cu atoms to form CuCu8Pd4 cuboctahedra that share corners with four equivalent PdCu12 cuboctahedra, corners with eight CuCu8Pd4 cuboctahedra, edges with four equivalent PdCu12 cuboctahedra, edges with twenty CuCu8Pd4 cuboctahedra, faces with five PdCu12 cuboctahedra, and faces with thirteen CuCu8Pd4 cuboctahedra. In the fifteenth Cu site, Cu is bonded to four Pd and eight Cu atoms to form distorted CuCu8Pd4 cuboctahedra that share corners with twelve CuCu8Pd4 cuboctahedra, edges with eight PdCu12 cuboctahedra, edges with sixteen CuCu8Pd4 cuboctahedra, faces with four PdCu12 cuboctahedra, and faces with fourteen CuCu8Pd4 cuboctahedra. Both Cu–Cu bond lengths are 2.60 Å. In the sixteenth Cu site, Cu is bonded to four equivalent Pd and eight Cu atoms to form CuCu8Pd4 cuboctahedra that share corners with four equivalent PdCu12 cuboctahedra, corners with eight CuCu8Pd4 cuboctahedra, edges with four equivalent PdCu12 cuboctahedra, edges with twenty CuCu8Pd4 cuboctahedra, faces with five PdCu12 cuboctahedra, and faces with thirteen CuCu8Pd4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuPd by Materials Project

PdCu is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Pd is bonded in a body-centered cubic geometry to eight equivalent Cu atoms. All Pd–Cu bond lengths are 2.61 Å. Cu is bonded in a body-centered cubic geometry to eight equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuPd by Materials Project

PdCu crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of two PdCu sheets oriented in the (0, 1, 0) direction. Pd is bonded in a 4-coordinate geometry to four equivalent Cu atoms. All Pd–Cu bond lengths are 2.59 Å. Cu is bonded in a 4-coordinate geometry to four equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu3Pd2 by Materials Project

Pd2Cu3 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a distorted body-centered cubic geometry to nine Cu atoms. There are eight shorter (2.62 Å) and one longer (2.89 Å) Pd–Cu bond lengths. In the second Pd site, Pd is bonded in a body-centered cubic geometry to eight Cu atoms. All Pd–Cu bond lengths are 2.59 Å. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded in a 8-coordinate geometry to four equivalent Pd and four equivalent Cu atoms. All Cu–Cu bond lengths are 2.50 Å. In the second Cu site, Cu is bonded in a body-centered cubic geometry to eight Pd atoms. In the third Cu site, Cu is bonded in a body-centered cubic geometry to eight equivalent Pd atoms. In the fourth Cu site, Cu is bonded in a 10-coordinate geometry to two equivalent Pd and eight equivalent Cu atoms.

36 MATERIALS SCIENCE↗