Strong Covalent Interactions Research Articles

Stability of Mg2Sn(001)/Mg(0001)/MgZn(001) interface doped with transition elements

In order to improve the stability of Mg-Zn-Sn alloy interface, the adhesive strengths of Mg2Sn(001)/Mg(0001)/MgZn(001)interface and Mg2Sn(001)/Mg(0001)- Al/MgZn(001) interface doped with transition elements are discussed based on the density functional theory. The results show the transition elements can improve the stability of Mg2Sn(001)/Mg(0001)/MgZn(001) interface, excluding Cu and Zn, Pd, Ag and Cd atoms. The adhesive strength of Mg2Sn(001)/Mg(0001)-Al/MgZn(001) interface is slightly improved with Ti and Zr atom doped, while significantly improved with the Pd atom doped. In addition, the interface becomes unstable with the Cr atom doped. The increase in adhesive strength of the interface doped with transition elements is attributed to the decreased bond lengths. For Mg2Sn(001)/Mg (0001)-Al/MgZn(001) interface with Pd doped, the stronger covalent interactions between Al-Mg atoms and Pd and surrounding atoms are attributed to the hybridization of Al-s with Pd-s orbital and Al-p with Pd-p orbitals, which enhances the adhesive strength of interface.

Non-covalent ligand-oxide interaction promotes oxygen evolution

Strategies to generate high-valence metal species capable of oxidizing water often employ composition and coordination tuning of oxide-based catalysts, where strong covalent interactions with metal sites are crucial. However, it remains unexplored whether a relatively weak “non-bonding” interaction between ligands and oxides can mediate the electronic states of metal sites in oxides. Here we present an unusual non-covalent phenanthroline-CoO2 interaction that substantially elevates the population of Co4+ sites for improved water oxidation. We find that phenanthroline only coordinates with Co2+ forming soluble Co(phenanthroline)2(OH)2 complex in alkaline electrolytes, which can be deposited as amorphous CoOxHy film containing non-bonding phenanthroline upon oxidation of Co2+ to Co3+/4+. This in situ deposited catalyst demonstrates a low overpotential of 216 mV at 10 mA cm−2 and sustainable activity over 1600 h with Faradaic efficiency above 97%. Density functional theory calculations reveal that the presence of phenanthroline can stabilize CoO2 through the non-covalent interaction and generate polaron-like electronic states at the Co-Co center.

Graphene oxide-supported nickel(II) complex as a reusable nano catalyst for the synthesis of bis(indolyl)methanes.

A novel catalytic system of a nickel(II) complex of (E)-N'-((2-amino-5-chlorophenyl)(phenyl)methylene)-2-hydroxy-benzohydrazide (APH) supported on graphene oxide (GO) has been prepared. Detailed characterization of the synthesized catalyst has been carried out using NMR, FTIR, HRMS, PXRD, Raman, SEM, TEM, EDX and XPS. Its catalytic efficiency has been explored for the synthesis of various bis(indolyl)methane derivatives. The optimized reaction conditions prove that the catalyst is highly efficient, performs under mild conditions and is required in a very small amount (2 wt%). A diversified library of bis(indolyl)methane derivatives containing various electron donating and withdrawing substituents has been developed in high to excellent yields. The catalyst is equally efficient towards heterocyclic aldehydes. Moreover, owing to the strong covalent interaction between the APH-Ni(II) complex and GO, the catalyst shows outstanding recyclability for six subsequent cycles without any significant loss in activity.

Probing the local structure of FLiBe melts and solidified salts by in situ high-temperature NMR.

The 2LiF-BeF2 (FLiBe) salt melt is considered the primary choice for a coolant and fuel carrier for the generation IV molten salt reactor (MSR). However, the basics of ionic coordination and short-range ordered structures have been rarely reported due to the toxicity and volatility of beryllium fluorides, as well as the lack of suitable high-temperature in situ probe methods. In this work, the local structure of FLiBe melts was investigated in detail using the newly designed HT-NMR method. It was found that the local structure was comprised of a series of tetrahedral coordinated ionic clusters (e.g., BeF42-, Be2F73-, Be3F104-, and polymeric intermediate-range units). Li+ ions were coordinated by BeF42- ions and the polymeric Be-F network through the analysis of the NMR chemical shifts. Using solid-state NMR, the structure of solid FLiBe solidified mixed salts was confirmed to form a 3D network structure, significantly similar to those of silicates. The above results provide new insights into the local structure of FLiBe salts, which verifies the strong covalent interactions of Be-F coordination and the specific structural transformation to the polymeric ions above 25% BeF2 concentration.

INVESTIGATING COMPUTATIONALLY THE FORMATION MECHANISM OF METHYLTRIPHENYLPHOSPHONIUM BROMIDE AND ETHYLENE GLYCOL BASED NATURAL DEEP EUTECTIC SOLVENT AND ITS APPLICATIONS IN THE PURIFICATION OF BIOFUEL

Biodiesel is a new replacement for various types of traditional fuels. There are many advantages of biofuel including renewable, less-flammability, and cheaper compared to traditional fuel, reduce greenhouse gas emissions, and others. However, the primary challenge of biofuel production in the large-scale production is related to purification of its unwanted impurities such as glycerol, water, methanol, soap/catalyst, free fatty acids, glycerides and others. Herein, glycerol is an unwanted impurity of biofuel that leads to problems including i) deposition in the bottom of fuel tank, ii) decantation, iii) engine durability problems, iv) setting problems, v) injector fouling, vi) storage problem, and others. Consequently, there are many ways to remove glycerol, and herein, the one alternative is extraction of glycerol from biodiesel via Natural Deep Eutectic Solvents. In this regard, the mixture of a methyltriphenylphosphonium bromide and ethylene glycol, as a Natural Deep Eutectic Solvent ais effective in removing glycerol from biofuel. In this work, we had investigated the formation mechanism of methyltriphenylphosphonium bromide and ethylene glycol, as a Natural Deep Eutectic Solvents, and then extraction of glycerol from biofuel via Natural Deep Eutectic Solvents via implementing Quantum Chemical Calculations using HyperChem software. The results imply that there are strong ionic and covalent interactions between bromine, methyltriphenylphosphonium and ethylene glycol according to optimized structures, bond length, energies, and others. Secondly, the extraction of glycerol from biofuel is mainly achieved via bromine ion of Natural Deep Eutectic Solvent, and the structure of Natural Deep Eutectic Solvent is remaining unchanged after this process, meaning its stability, and can be reused.

Predicting Diamond-like Nitrides as Infrared Nonlinear Optical Materials with High Thermal Conductivity

Exploration of new infrared nonlinear optical (NLO) materials is urgently needed owing to the lack of high-performance crystals to break through strict conditions of wide band gaps, large NLO coefficients, and a high laser-induced damage threshold. Herein, the high-throughput prediction strategy has been implemented, and a series of predicted nitrides in the AII–M–N systems (AII = Mg, Ca, Sr, Ba, Zn; M = Si, Ge) with the stoichiometric ratios 1:6:8, 1:7:10, 2:5:8, 5:2:6, and 1:1:2 are discovered. Among them, six diamond-like nitrides with the stoichiometric ratio of 1:1:2 are highlighted, namely, Pna21-AIISiN2 (AII = Ca, Sr) (Z = 4), Pna21-AIIGeN2 (AII = Sr, Ba) (Z = 4), and I42d-AIIGeN2 (AII = Mg, Ca) (Z = 4). The six diamond-like nitrides realize a balance between large NLO coefficients 0.5–2.0 × AgGaS2 (d36 = 13.4 pm/V) and wide band gaps of 3.30–4.72 eV due to the strong covalent interaction in M–N (M = Si, Ge) bonds. Simultaneously, the six diamond-like nitrides exhibit high Debye temperatures (634.4–913.1 K), which are beneficial to improving their thermal conductivities. Typically, the thermal conductivities at 300 K are 2.9 W/(m·K) for Pna21-BaGeN2, 4.4 W/(m·K) for Pna21-SrSiN2, and 11.7 W/(m·K) for I42d-CaGeN2, which are larger than that of the infrared benchmark AgGaS2 (1.4 W/(m·K)). This study will provide an insight into explore new infrared NLO materials with high thermal conductivity in diamond-like nitrides.

Dynamically bonded, tough, and conductive MXene@oxidized sodium alginate: chitosan based multi-networked elastomeric hydrogels for physical motion detection

Biopolymer-based conductive hydrogels (HGs) are promising candidates for preparing environmentally friendly flexible electronics. However, it is still a great challenge to synthesize biopolymer-based tough, self-healable, and fast strain recoverable HGs. Herein, a facile strategy is demonstrated to synthesize stretchable, self-recoverable, conductive, and tough HGs strain sensors through the formation of multi-dynamic interactions (i.e., imine bond formation, hydrogen bonds, ionic bonds, and electrostatic bonds) and strong covalent interactions between MXene (Ti3C2Tx), oxidized sodium alginate (OSA), chitosan (CS), polyacrylamide (PAAm), Fe(III) and PEDOT:PSS. Thus, obtaining dynamically and covalently bonded nanocomposite hydrogels (NCHGs) with controllable interfacial interactions exhibited a high mechanical strength (0.91 MPa), toughness (2.99 MJ/m3), stretchability (820 %), elasticity (>600 %) and conductivity (1.31 S/m). In addition, the presence of Fe(III) ions and conducting fillers endows excellent repeatability with high stability in resistance change upon bending or stretching with ultra-broad sensitivity up to 11-gauge factor and consisting lowest resistance change up to 0.5 %.

Efficient CO2 photoreduction triggered by oxygen vacancies in ultrafine Bi5O7Br nanowires

Sluggish charge kinetics, poor photoabsorption and low CO2 affinity have been regarded as the main obstacles inhibiting the efficiency of CO2 photoreduction. Herein, freestanding ultrafine Bi5O7Br nanowires with abundant oxygen vacancies were initially fabricated to synchronously optimize these critical processes. The 1D ultrafine configuration and abundant oxygen vacancies endow the Bi5O7Br nanowires with extended photoadsorption, boosted charge separation and enhanced interfacial CO2 adsorption and activation. Density functional calculations reveal that the presence of oxygen vacancies on the Bi5O7Br surface can not only afford abundant localized electrons and lower the CO2 reaction energy barriers, but also have a stronger covalent interaction and more efficient electron exchange and transfer between CO2 and oxygen vacancies. Without any co-catalyst or sacrifice reagent, OV-rich Bi5O7Br nanowires show a 27.76-fold enhancement of CO2 photoreduction activity relative to bulk Bi5O7Br in the gas-solid system. This work may inspire the future design of ultrafine catalysts for artificial photosynthesis.

Be4 B12 + : A Covalently Bonded Archimedean Beryllo-Borospherene.

A new class of beryllium-boron clusters, beryllo-borospherene, is described herein theoretically. When beryllium is gradually added to the B12 motif, it undergoes drastic structural modifications. The global minimum of the Be4 B12 + cluster is an Archimedean beryllo-borospherene in a 2 A1 electronic ground state, composed of four boron triangles linked at each corner, resulting in a truncated tetrahedron with four B6 rings capped with four beryllium atoms. Beryllium forms strong bonding with the boron clusters through strong electrostatic and covalent interactions. For instance, the bonding between a beryllium atom and Be3 B12 unit is best described as a Be+ fragment in a 2 P excited state forming a strong and polarized electron-sharing bond with Be3 B12 , followed by several dative interactions by employing its vacant s, p, and very high-lying d orbitals. Counterintuitively, for an s-block element, the p orbitals of beryllium are the most crucial atomic orbitals for bonding rather than s orbitals.

Be 4 B 12 + : A Covalently Bonded Archimedean Beryllo‐Borospherene

A new class of beryllium-boron clusters, beryllo-borospherene, is described herein theoretically. When beryllium is gradually added to the B12 motif, it undergoes drastic structural modifications. The global minimum of the Be4B12+ cluster is an Archimedean beryllo-borospherene in a 2A1 electronic ground state, composed of four boron triangles linked at each corner, resulting in a truncated tetrahedron with four B6 rings capped with four beryllium atoms. Beryllium forms strong bonding with the boron clusters through strong electrostatic and covalent interactions. For instance, the bonding between a beryllium atom and Be3B12 unit is best described as a Be+ fragment in a 2P excited state forming a strong and polarized electron-sharing bond with Be3B12, followed by several dative interactions by employing its vacant s, p, and very high-lying d orbitals. Counterintuitively, for an s-block element, the p orbitals of beryllium are the most crucial atomic orbitals for bonding rather than s orbitals.

Designing a Four-Ring Tubular Boron Motif through Metal Doping.

Tubular boron clusters represent a class of extremely unusual geometries that can be regarded as a key indicator for the 2D-to-3D boron structural evolution as well as the embryos for boron nanotubes. While a good number of pure boron or metal-doped boron tubular clusters have been reported so far, most of them are two-ring tubular structures, and their higher-ring analogues are very scarce. We report herein the first example of a four-ring tubular boron motif in the cagelike global minimum of Be2B24+. Global-minimum searches of MB24q and M2B24q (M = alkali/alkaline-earth metals; q = 1+, 0, 1-) reveal that the most stable structure of Be2B24+ is a C2v-symmetric cage having a four-ring tubular boron moiety, whereas it is a high-lying isomer for those having a two/three-ring tubular boron motif for all other systems. The B24 framework in Be2B24+ can be viewed as consisting of two two-ring B12 tubular structures linked together at one side of the B6 rings along the high-symmetry axis and two offside B6 rings capped by two Be atoms. The Be2-B24 bonding is best described as Be22+ in an excited triplet state, forming two highly polarized covalent bonds with B24- in a quartet spin state. The unique ability of beryllium to make strong covalent and electrostatic interactions makes the Be2B24+ cluster stable in such an unusual geometry.

First-principles study on the effects of the alloying elements on the structural stability and mechanical properties of [formula omitted] (X = Al, Hf, Zr) interfaces

Pt-based alloys are promising materials for high-temperature and special applications. The introduction of γ/γ' microstructures is an effective way to improve the high-temperature mechanical properties of Pt-based alloys. Due to the instability of the γ/γ' two-phase microstructures, the addition of alloying elements is necessary. However, systematic studies of alloying effects on γ/γ' interfaces in Pt-based alloys are still lacking. In this work, the first-principles calculations are performed to investigate the γ-Pt/γ'-Pt3X (X = Al, Hf, Zr) interface properties, and the effects of the six alloying elements (Ni, Cr, Ru, Re, Ti and Ta) on the structural stability and mechanical properties of the interface are further explored. The results show that the alloying elements investigated in this work all prefer to partition to γ-Pt matrix due to the lower formation energies. The negative interface energy of the unalloyed Pt/Pt3Al, Pt/Pt3Hf and Pt/Pt3Zr interfaces indicates the instability of the interface. By changing the interface energy, Ti and Ta tend to increase the stability of Pt/Pt3Al interface, while Ni has the potential to increase the stability of Pt/Pt3Hf interface and Pt/Pt3Zr interface. Moreover, the alloying elements increase the bonding strength of the γ-Pt/γ'-Pt3X interfaces in the order of Ni < Ru < Cr < Re < Ti < Ta. The analysis of the electronic structure shows that the strong covalent interaction between Pt atom and X atom may be the reason for precipitates strengthening, and the strengthening effect of the alloying elements is closely related to the distribution of their density of states around Fermi level. Our systematical analysis of the alloying effects on γ/γ' interfaces is expected to provide guidance for the design of high performance Pt-based alloys.

A dual-functional integrated Ni5P4/g-C3N4 S-scheme heterojunction for high performance synchronous photocatalytic hydrogen evolution and multi-contaminant removal with a waste-to-energy conversion

With a goal of waste-to-energy conversion, herein we report synchronous hydrogen evolution and pollutant degradation via photocatalysis utilizing novel Ni5P4/g-C3N4 S-scheme (Step scheme) heterojunction. The 25 %Ni5P4/g-C3N4 (25NP/CN) sample generates 40.1 mmol g-1h-1hydrogen evolution and 94.4 % carbamazepine degradation simultaneously under visible light and anaerobic conditions. Furthermore, the hydrogen evolution with carbamazepine, bisphenol A, sulfamethoxazole and rhodamine B is manifolds higher than in water. From The in-situ XPS results confirm the S-scheme transfer between Ni5P4 and g-C3N4. The presence of Ni0@Ni5P4 where strong covalent interactions between Ni0 and Ni-P single layers on Ni5-P4 not only enhanced the visible absorption, charge transfer but also leads to hydrogen formation by H+ transfer via a cyclic intermediate in a co-ordinate complex of degradation intermediates with Ni. This route is in addition to obvious e-/H+. The CBZ degradation and hydrogen evolution in aerobic/oxic conditions was also studied and 25NP/CN performs well under this atmosphere, inferring that oxidised intermediates act as electron donors and maintains the H2 evolution in longer run too. The photogenerated holes directly oxidized the pollutant in addition to OH radicals in anoxic medium and separated/accumulated electrons leads to hydrogen evolution. The scavenging experiments reveal that photogenerated holes directly oxidized the pollutant in addition to OH radicals in anoxic medium and separated/accumulated high potential electrons (via S-scheme transfer) leads to hydrogen evolution. The clean energy production and pollutant mineralization are synchronously achieved. Henceforth, a waste-to-energy route is proposed by coupling photocatalytic hydrogen evolution to environmental restoration.

Pivotal Role of Intersite Hubbard Interactions in Fe-Doped α-MnO2

We present a first-principles investigation of the structural, electronic, and magnetic properties of the pristine and Fe-doped $\alpha$-MnO$_2$ using density-functional theory with extended Hubbard functionals. The onsite $U$ and intersite $V$ Hubbard parameters are determined from first principles and self-consistently using density-functional perturbation theory in the basis of L\"owdin-orthogonalized atomic orbitals. For the pristine $\alpha$-MnO$_2$ we find that the so-called C2-AFM spin configuration is the most energetically favorable, in agreement with the experimentally observed antiferromagnetic ground state. For the Fe-doped $\alpha$-MnO$_2$ two types of doping are considered: Fe insertion in the $2 \times 2$ tunnels and partial substitution of Fe for Mn. We find that the interstitial doping preserves the C2-AFM spin configuration of the host lattice only when both onsite $U$ and intersite $V$ Hubbard corrections are included, while for the substitutional doping the onsite Hubbard $U$ correction alone is able to preserve the C2-AFM spin configuration of the host lattice. The oxidation state of Fe is found to be $+2$ and $+4$ in the case of the interstitial and substitutional doping, respectively, while the oxidation state of Mn is $+4$ in both cases. This work paves the way for accurate studies of other MnO$_2$ polymorphs and complex transition-metal compounds when the localization of $3d$ electrons occurs in the presence of strong covalent interactions with ligands.

Spontaneous Hybrid Cross‐Linked Network Induced by Multifunctional Copolymer toward Mechanically Resilient Perovskite Solar Cells

AbstractMechanically resilient optoelectronic devices are relevant for a wide range of applications, including portable and wearable devices. Perovskite thin film‐based devices are a suitable choice for designing such resilient systems as it demonstrates high performance while preserving moderate mechanical compliance. Yet its mechanical property can be improved further by integrating the energy dissipation system and self‐healing ability into the thin film. Copolymers containing Lewis‐base functional groups, elastomer chains, and cyclic linkages are synthesized and introduced into the perovskite precursor. The polymers impart multifunctional effect of controlled crystal growth, defect passivation, protection against moisture, mechanical energy dissipation, and self‐recoverability. The polymer‐added perovskite solar cells are shown to provide a power conversion efficiency of 23.25% (a steady‐state efficiency of 22.61%), due to the strong coordinative covalent interaction between the polymer and the perovskite. An operational lifetime of solar cells under harsh conditions is also substantially extended by the polymer incorporation. Furthermore, the interchain hydrogen‐bond strength controlled by the cyclic linkage, and hybrid cross‐linked network formed within the thin film significantly improves the mechanical stability and self‐recoverability of the thin film. As a result, the devices demonstrate robustness under 2000 cyclic flex tests at a bending radius of 1 mm.

Regulating the distribution of acid sites in ZSM-11 zeolite with different halogen anions to enhance its catalytic performance in the conversion of methanol to olefins

Purposive regulation of the spatial location and distribution of acid sites in a zeolite catalyst, though still rather challenging, has proved to be an effective measure to enhance its performance in the conversion of methanol to olefins (MTO). Herein, a series of ZSM-11 zeolites were synthesized using different sodium halides (with tetrabutylammonium hydroxide (TBAOH) as the structure-directing agent); the effect of halogen anions (Cl-, Br- and I-) in the synthesis gel on the Al siting and thereon the spatial location and distribution of acid sites in the ZSM-11 zeolites as well as their relation to the catalytic performance in MTO was elaborately investigated. The results indicate that for the synthesis of high Si/Al ratio ZSM-11 zeolites (Si/Al > 60), the Cl- anions present in the synthesis gel can induce more Al atoms siting on the external surface of ZSM-11 crystals, thereby leading to a short catalytic lifetime in MTO due to the rapid coke deposition. In contrast, larger Br- or I- anions in the synthesis gel, owing to their stronger covalent interaction with the TBA+ cations, may moderate the formation of crystal silicate nuclei and lead to a uniform distribution of Al species in the inner straight channels, which can effectively suppress the surface coke deposition and inhibit the aromatic-based cycle for MTO. As a result, the high Si/Al ratio ZSM-11 zeolites obtained with Br- or I- in the synthesis gel exhibit much better catalytic stability in MTO and higher selectivity to propene and butene, in comparison with the ZSM-11 counterpart synthesized using Cl-. These results help to clarify the relation between the catalytic performance of ZSM-11 in MTO and the location of acid sites and thus bring forward a facile strategy to enhance the catalytic performance of zeolites through purposively regulating the spatial distribution of acid sites.

The Complexation between Siloxane Species and Methylsiloxane: Electronic Structure, Thermodynamic, and Interaction Characteristics

AbstractThe interaction between organosiloxane materials and siloxane species has attracted extensive attention in the protection of cultural relics due to their bonding characteristics. In this context, detailed studies of the complexation between siloxane species and methylsiloxane were explored using various computational methods. The complex molecular structures and their electronic excitation characteristics were predicted. The strong covalent interactions of Si−O bond between siloxane and methylsiloxane are checked by topological analysis of electron density and obvious charge transfer. Thermodynamic results show that these types of complexes are considerable stability. The energy barrier of oxygen molecules to pass through the pores between methylsiloxane and silica close to 19 eV, indicating that this type of coating does not peel off easily. Moreover, IR and UV‐vis spectrum were predicted. The microscopic mechanism will give theoretical direction for theoretical guidance for practical applications of the coating in the protection of stone artifacts.

Modulating the strong metal-support interaction of single-atom catalysts via vicinal structure decoration

Metal-support interaction predominately determines the electronic structure of metal atoms in single-atom catalysts (SACs), largely affecting their catalytic performance. However, directly tuning the metal-support interaction in oxide supported SACs remains challenging. Here, we report a new strategy to subtly regulate the strong covalent metal-support interaction (CMSI) of Pt/CoFe2O4 SACs by a simple water soaking treatment. Detailed studies reveal that the CMSI is weakened by the bonding of H+, generated from water dissociation, onto the interface of Pt-O-Fe, resulting in reduced charge transfer from metal to support and leading to an increase of C-H bond activation in CH4 combustion by more than 50 folds. This strategy is general and can be extended to other CMSI-existed metal-supported catalysts, providing a powerful tool to modulating the catalytic performance of SACs.

DFT simulation of interfacial interaction of graphene/SiO2 composites

Thoroughly understanding the graphene/SiO2 interfacial properties is of great significance for improving the performance of graphene-based nanoelectronic devices. In this work, the first-principle density functional theory (DFT) method was applied to systematically investigate the interfacial interaction and electronic properties of graphene on the β-cristobalite SiO2 surface. It was first demonstrated that the Si-terminated β-cristobalite SiO2 substrate has a strong chemical covalent interaction with the pristine graphene, whereas the hydroxylated SiO2 surface just shows weak vdW interaction with graphene. The interlayer water molecules between graphene and SiO2 can reduce the adhesion energy for the graphene/SiO2 composites, in which the water layers provide the main contribution to the graphene adhesion with the water-coated SiO2. The effects of the SiO2 surface polarity and the interfacial water geometry on the electronic properties of graphene were investigated. The electron transfer between hydroxylated SiO2 and graphene is highly related to the surface silanol density. Meanwhile, the interlayer water molecules could induce a minor electron transfer from graphene to the surfaces, resulting in the hole-doping of graphene. Our simulation provides a new understanding of the interaction for graphene/SiO2 interfaces.

Investigation on the WC/Cu interfacial bonding properties: First-principles prediction and experimental verification

In this research work, the first-principles calculation was used to predict the WC/Cu interfacial properties, and the prediction results were verified by experiments. The surface properties of different low-index surface models of WC(0001), WC(101¯0), WC(112¯0) and Cu (111), Cu (100), Cu (110) were firstly clarified. And then the nine low-index WC/Cu interface models with different configurations were constructed. The adhesive work, interfacial energy and electronic structure of WC/Cu interface were studied to predict the interfacial bonding properties. The results showed that W-terminated WC(0001)/Cu(111) interface with the stacking site of FCC has the highest adhesive work (4.270J/m2) and lowest interfacial energy (0.481-0.815J/m2) due to the strong metallic bonds and covalent bonds interactions between W and Cu atoms at the interface, which indicated that the W-terminated WC(0001)/Cu(111) interface is more likely to exist in reality. The high-resolution transmission electron microscope (HRTEM) experimental results have showed that the WC/Cu interface has the crystallographic orientation relationship of WC[112¯0]//Cu[1¯01], WC(0001)//Cu(111). The WC(0001)/Cu(111) interface displays a plane-to-plane matching with semi-coherent atomic correspondence, which are well consistent with the first-principles prediction results.