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| 1 | Electrosorption at metal surfaces from first principles显示文摘Electrosorption of solvated species at metal electrodes is a most fundamental class of processes in interfacial electrochemistry.Here,we use its sensitive dependence on the electric double layer to assess the performance of ab initio thermodynamics approaches increasingly used for the first-principles description of electrocatalysis.We show analytically that computational hydrogen electrode calculations at zero net-charge can be understood as a first-order approximation to a fully grand canonical approach.Notably,higher-order terms in the applied potential caused by the charging of the double layer include contributions from adsorbate-induced changes in the work function and in the interfacial capacitance.These contributions are essential to yield prominent electrochemical phenomena such as non-Nernstian shifts of electrosorption peaks and non-integer electrosorption valencies.We illustrate this by calculating peak shifts for H on Pt electrodes and electrosorption valencies of halide ions on Ag electrodes,obtaining qualitative agreement with experimental data already when considering only second order terms.The results demonstrate the agreement between classical electrochemistry concepts and a first-principles fully grand canonical description of electrified interfaces and shed new light on the widespread computational hydrogen electrode approach. | Nicolas G.Hörmann Nicola Marzari Karsten Reuter | 2020 | npj Computational Materials2020，，1： | 0 |
| 2 | Electronic structure of aqueous two-dimensional photocatalyst显示文摘The electronic structure,in particular the band edge position,of photocatalyst in presence of water is critical for photocatalytic water splitting.We propose a direct and systematic density functional theory(DFT)scheme to quantitatively predict band edge shifts and their microscopic origins for aqueous 2D photocatalyst,where thousands of atoms or more are able to be involved.This scheme is indispensable to correctly calculate the electronic structure of 2D photocatalyst in the presence of water,which is demonstrated in aqueous MoS_(2),GaS,InSe,GaSe and InS.It is found that the band edge of 2D photocatalysts are not rigidly shifted due to water as reported in previous studies of aqueous systems.Specifically,the CBM shift is quantitatively explained by geometric deformation,water dipole and charge redistribution effect while the fourth effect,i.e.,interfacial chemical contact,is revealed in the VBM shift.Moreover,the revealed upshift of CBM in aqueous MoS2 should thermodynamically help carriers to participate in hydrogen evolution reaction(HER),which underpin the reported experimental findings that MoS2 is an efficient HER photocatalyst.Our work paves the way to design 2D materials in general as low-cost and high-efficiency photocatalysts. | Dawei Kang Xianghua Kong Vincent Michaud-Rioux Ying-Chih Chen Zetian Mi Hong Guo | 2021 | npj Computational Materials2021，，1： | 0 |
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