Water dissociation and hydrogen evolution on the surface of Fe-based bulk metallic glasses
| Autor: | Ping-Ping Sun, Kun Zhou, Devesh R. Kripalani |
|---|---|
| Přispěvatelé: | School of Mechanical and Aerospace Engineering, Singapore Centre for 3D Printing, Environmental Process Modelling Centre, Nanyang Environment and Water Research Institute |
| Rok vydání: | 2020 |
| Předmět: |
Amorphous metal
Materials science General Physics and Astronomy 02 engineering and technology 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences Dissociation (chemistry) 0104 chemical sciences Corrosion Catalysis Clean Energy Chemical physics Mechanical engineering [Engineering] Molecule Hydrogen evolution Fe based Physical and Theoretical Chemistry 0210 nano-technology Bulk Metallic Glasses |
| Zdroj: | Physical Chemistry Chemical Physics. 22:700-708 |
| ISSN: | 1463-9084 1463-9076 |
| Popis: | Fe-Based bulk metallic glasses (BMGs) with a composition of Fe48Cr15Mo14C15B6Y2 have recently been reported with good application performance due to their excellent mechanical and chemical properties, showing excellent corrosion resistance, remarkable forming and processing ability, ultrahigh yield strength and large elasticity. Here, we report on a new functional application for such Fe-based BMGs, which can exhibit better catalytic performance than the pristine Fe surface. The hydrogen evolution and dissociation processes of one and two H2O molecules on both BMG and pristine Fe surfaces are investigated using first-principles calculations. The energy barriers of the dissociation processes on the BMG surface are lower than those on the pristine Fe surface. Moreover, the structural configurations along the dissociation path during hydrogen evolution show that it is easier for H2O molecules to dissociate into H2 on the surface of the BMG, rendering it a more active catalyst than the pristine Fe surface. Analyses on the electronic structures show further evidence that the BMG surface has a stronger ability to facilitate charge transfer at the interface and is more inclined to accept transferred charges, thereby promoting its catalytic activity. These findings shed light on understanding the functional applications of BMGs and are anticipated to be highly meaningful for further experimental investigations. Nanyang Technological University National Research Foundation (NRF) The authors gratefully acknowledge financial support from the National Research Foundation Medium-Sized Centre, Singapore through the Marine and Offshore Programme and the Nanyang Environment and Water Research Institute (Core Fund), Nanyang Technological University, Singapore. |
| Databáze: | OpenAIRE |
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