Effect of W/B atomic ratio on the microstructure and mechanical properties of WCoB-TiC ceramic composites: first-principles calculations and experiment

Duan, Ke; Pan, Yingjun; Wu, Teng; Wang, Junkai; Xu, Xin; Pan, Yinghui

doi:10.1016/j.jmrt.2020.06.012

Cited by 9 publications

(3 citation statements)

References 30 publications

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“…It was reported by Ke et al. [ 41 ] that WCoB has excellent oxidation resistance due to the existence of high percentage of stable Co–Co, and W–W covalent bonds in the system, which shows higher structural stability than W 2 CoB 2 . In this work, the CV activation of WCoB showed a negligible change in the performance, confirming its good structural stability (Figure S18, Supporting Information).…”

Section: Resultsmentioning

confidence: 99%

Understanding the Surface Reconstruction on Ternary W_xCoB_x for Water Oxidation and Zinc–Air Battery Applications

Gao

Ramière

Chu

et al. 2022

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The catalysts used to decrease the overpotential for this reaction play a pivotal role in realizing these devices. [2] Currently, iridium (Ir) and ruthenium (Ru) based oxides have been used as efficient OER catalysts. However, the scarcity and price of these materials makes them unsuitable for large-scale applications such that they need to be replaced with low-cost nonprecious metal electrocatalysts. [3] Many transition metal-based materials are promising alternatives to promote OER in alkaline media. Among the earth-abundant elements, cobalt was found to be one of the best alternatives to replace noble metals for OER. Cobalt derivatives are widely investigated as OER catalysts, including their oxides, [4] nitrides, [5,6] selenides, [7] borides, [8] carbides, [9] and phosphides. [10] The surfaces of these materials are known to undergo in situ transformations at Co sites to form cobalt oxyhydroxide (CoOOH) under the electric potential applied during the water oxidation process. [11] This surface reconstruction process directly determines the final performance of the catalysts. For instance, Duan et al., reported the controllable anodic leaching of Cr in CoCr 2 O 4 by activating the pristine material at high potential, which enables the transformation of the inactive CoCr 2 O 4 spinel into a highly Here, the synthesis of a series of pure phase metal borides is reported, including WB, CoB, WCoB, and W 2 CoB 2 , and their surface reconstruction is studied under the electrochemical activation in alkaline solution. A cyclic voltammetric activation is found to enhance the activity of the CoB and W 2 CoB 2 precatalysts due to the transformation of their surfaces into the amorphous CoOOH layer with a thickness of 3-4 nm. However, such surface transformation does not happen on the WB and WCoB due to their superior structure stability under the applied voltage, highlighting the importance of metal components for the surface reconstruction process. It is found that, compared with CoB, the W 2 CoB 2 surface shows a quicker reconstruction with a larger active surface area due to the selective leaching of the W from its surface. In the meantime, the metallic W 2 CoB 2 core underneath the CoOOH layer shows a better promotion of its oxygen evolution reaction (OER) performance than CoB. Therefore, the ternary W 2 CoB 2 shows better OER performance than the CoB, as well as the WB and WCoB. It is also found that the mixture of W 2 CoB 2 with Pt/C as the catalysts in air electrode for rechargeable Zn-air battery (ZAB), shows better performance than the IrO 2 -Pt/C couple-based ZAB.

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Section: Resultsmentioning

confidence: 99%

Understanding the Surface Reconstruction on Ternary W_xCoB_x for Water Oxidation and Zinc–Air Battery Applications

Gao

Ramière

Chu

et al. 2022

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“…Liu 6 also studied the wear resistance of WCoB–WC–Co cermets at different oxidation stages and found that WCoB addition enhances the wear resistance of ultra‐coarse WC–Co cermets. Ke 7 adopted experiments and first‐principles calculation to explore the effect of W/B atomic ratio on the mechanical properties and microstructure of WCoB/TiC ceramic composites. The .6 of W/B atomic ratio shows the highest hardness at 92.3 HRA.…”

Section: Introductionmentioning

confidence: 99%

“…It is obvious the elastic constants increase gradually with the increasing of pressure, which is related to the decrease of the bond length. W 4 Co 3 FeB 4 , W 4 Co 3 NiB 4 , and W 4 Co 4 B 4 imply similar elastic constants, which consists with the atom radius.According to Voigt and Reuss approximation, the bulk and shear moduli can be calculated by the second-order 𝐵 R = 1∕ [(𝑆 11 + 𝑆 22 + 𝑆 33 ) + 2 (𝑆 12 + 𝑆 13 + 𝑆 23 )] (6) 𝐵 V = (𝐶 11 + 𝐶 22 + 𝐶 33 ) ∕9 + 2 (𝐶 12 + 𝐶 13 + 𝐶 23 ) ∕9(7)…”

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First‐principles calculation of mechanical properties and electronic structures of W ₄ Co ₄₋ _n X _n B ₄ (X = V, Mn, Fe, Ni; n = 0,1)

Zhang

Yin

2022

Int J Applied Ceramic Tech

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The first‐principles calculation is performed to explore the mechanical properties and electronic structures of transition elements X (X = V, Mn, Fe, Ni) doped WCoB (tungsten cobalt boron), which has shown high oxidation resistance and melting point under high pressure. The energy analysis indicates that the high pressure leads to the lower lattice constants and less stable structures. The deviation of cohesive energy and formation enthalpy between doped and undoped structures indicates that W4Co3FeB4 and W4Co3NiB4 have similar stability. The high pressure contributes to the increasing of elastic, shear, and bulk moduli, which indicates the increase of covalence. The increase of Poisson's ratio, B/G ratio, and anisotropy index AU indicates the higher ductility and higher anisotropy under high pressure. Based on bulk modulus and shear modulus, the hardness of W4Co4B4, W4Co3FeB4, and W4Co3NiB4 increases under high pressure, which consists of the variation of electronic structures. The density of states (DOS) and partial DOS analysis indicate that the high pressure leads to lower density around Fermi level and higher hybridization. W4Co4B4, W4Co3FeB4, and W4Co3NiB4 show similar variation of mechanical properties, which is determined by the similar atom properties of Co, Fe, and Ni. Similarly, W4Co3VB4 and W4Co3MnB4 also imply similar variation of mechanical properties and electronic structures.

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High-performance symmetric supercapacitor based on activated carbon-decorated nickel diselenide nanospheres

2022

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Effect of W/B atomic ratio on the microstructure and mechanical properties of WCoB-TiC ceramic composites: first-principles calculations and experiment

Cited by 9 publications

References 30 publications

Understanding the Surface Reconstruction on Ternary W_xCoB_x for Water Oxidation and Zinc–Air Battery Applications

Understanding the Surface Reconstruction on Ternary W_xCoB_x for Water Oxidation and Zinc–Air Battery Applications

First‐principles calculation of mechanical properties and electronic structures of W ₄ Co ₄₋ _n X _n B ₄ (X = V, Mn, Fe, Ni; n = 0,1)

High-performance symmetric supercapacitor based on activated carbon-decorated nickel diselenide nanospheres

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Effect of W/B atomic ratio on the microstructure and mechanical properties of WCoB-TiC ceramic composites: first-principles calculations and experiment

Cited by 9 publications

References 30 publications

Understanding the Surface Reconstruction on Ternary WxCoBx for Water Oxidation and Zinc–Air Battery Applications

Understanding the Surface Reconstruction on Ternary WxCoBx for Water Oxidation and Zinc–Air Battery Applications

First‐principles calculation of mechanical properties and electronic structures of W 4 Co 4− n X n B 4 (X = V, Mn, Fe, Ni; n = 0,1)

High-performance symmetric supercapacitor based on activated carbon-decorated nickel diselenide nanospheres

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Understanding the Surface Reconstruction on Ternary W_xCoB_x for Water Oxidation and Zinc–Air Battery Applications

Understanding the Surface Reconstruction on Ternary W_xCoB_x for Water Oxidation and Zinc–Air Battery Applications

First‐principles calculation of mechanical properties and electronic structures of W ₄ Co ₄₋ _n X _n B ₄ (X = V, Mn, Fe, Ni; n = 0,1)