期刊
JOURNAL OF MATERIALS CHEMISTRY A
卷 8, 期 3, 页码 1307-1314出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c9ta08612a
关键词
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资金
- MOST [2016YFA0200602, 2018YFA0208603]
- NSFC [21573204, 21421063]
- Strategic Priority Research Program of CAS [XDB01020300]
- Fundamental Research Funds for the Central Universities
- National Program for Support of Top-notch Young Professional
- External Cooperation Program of BIC CAS [211134KYSB20130017]
- USTCSCC Supercomputer Center
- SCCAS Supercomputer Center
- Tianjin Supercomputer Center
- Shanghai Supercomputer Center
Exploring a new phase of two-dimensional (2D) materials with novel electronic and catalytic properties is of particular importance for both fundamental research and practical applications in clean energy. Herein, we report a new phase of the InP3 monolayer with a phosphorene-like structure for the hydrogen evolution reaction on the basis of density functional theory calculations. Our results demonstrate that 2D phosphorene-like InP3 (P-InP3) can be obtained by exfoliating the (0-1 1) surface of the InP3 bulk with a cleavage energy of 1.08-1.37 J m(-2), which is more stable energetically than the 2D graphene-like InP3 (G-InP3) monolayer by -0.17 eV per atom. The P-InP3 monolayer is a semiconductor with a direct band gap of 0.53 eV and anisotropic carrier mobility, while its bilayer and trilayer are metallic. In particular, the P-InP3 monolayer, bilayer and trilayer show high catalytic activity toward the hydrogen evolution reaction (HER) comparable to Pt and 1T '-MoS2 on the basis of the calculated Gibbs free energy. Besides, the G-InP3 bilayer and trilayer also exhibit similar catalytic activity. The calculation of the microkinetic process of the HER indicates that both Volmer-Tafel and Volmer-Heyrovsky reactions are possible, but the latter one is more feasible for both P-InP3 and G-InP3. The P-InP3 monolayer is structurally dynamically stable, confirmed with the calculated phonon spectrum and Born-Oppenheimer molecular dynamics simulation in an aqueous environment at 300 K. These findings imply the great potential of the 2D P-InP3 monolayer in electronics, optoelectronics, and catalytic HER.
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