A new method of extracting hydrogen from water more efficiently could help underpin the capture of renewable energy in the form of sustainable fuel.
Transition metal dichalcogenides are promising electrocatalytic materials for the hydrogen evolution reaction. A recent combined experimental and theoretical study demonstrates that 1T’-MoTe2 is reversibly electrochemically activated under operating conditions, which reduces the necessary overpotential from 320 to 178 mV to achieve a current density of 10 mA cm-2.
2D periodic DFT calculations with BAND, including solvation with COSMO, explore hydrogen uptake pathways. It is found that the H absorption is reversible and distorts the pristine MoTe2 lattice, thereby activating the electrocatalyst for subsequent water splitting.
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J. McGlynn et al., The rapid electrochemical activation of MoTe2 for the hydrogen evolution reaction, Nature Communications 10, 4916 (2019).Key conceptsBAND catalysis periodic DFT Relativistic DFT solvation