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Can I read Tunable Hydrogen Evolution Activity of Black Antimony–phosphorus Monolayers via Strain Engineering: a First-principles Calculation on EtoBox?
Tunable Hydrogen Evolution Activity of Black Antimony–phosphorus Monolayers via Strain Engineering: a First-principles Calculation by Shenrui Zhang; Fei Liu; Ying Shu; Zongyu Huang; Huating Liu; Xiongxiong Xue; Xiang Qi; Jianxin Zhong is a Materials Science article available to read on EtoBox.
What is Tunable Hydrogen Evolution Activity of Black Antimony–phosphorus Monolayers via Strain Engineering: a First-principles Calculation about?
The HER activity and related electronic properties of monolayer binary V-V compound SbP under the biaxial strains are discussed by employing the first-principles calculations based on DFT. It is found that different compressive and tensile strains would modulate the ΔG H* , ε LUS partial charge density affecting the HER activity, and band structures of phosphorene for electrocatalysis. Particularly, as the ΔG H* decreases, the HER activity of strained SbP is improved under the compressive strains. Importantly, in the condition of applying − 6% strain, the value of ΔG H* reduced to 0.27 eV and transfers to metallic feature. In the other conditions, the bandgaps of systems under strains are indirect semiconductors. Comparing with strained-free case, the larger partial charge density of ε LUS on the surface of SbP illustrates the more H adsorption sites for electrocatalysis. Moreover, the HER activity is related to the partial charge density of ε LUS rather than the ε LUS site. The presentation reveals that strain would effectively modulate the HER performances for electrocatalysis. It is expected to provide further understanding in practical applications.
Who reads Tunable Hydrogen Evolution Activity of Black Antimony–phosphorus Monolayers via Strain Engineering: a First-principles Calculation?
It is typically read by researchers, students, and practitioners in Materials Science.
- Author
- Shenrui Zhang; Fei Liu; Ying Shu; Zongyu Huang; Huating Liu; Xiongxiong Xue; Xiang Qi; Jianxin Zhong
- Publisher
- Springer Science and Business Media LLC
- Published
- 2023
- Language
- EN
- Field
- Materials Science (Physical Sciences)