HO Adsorption on WO and WO (001) Surfaces.

HO Adsorption on WO and WO (001) Surfaces.

Albanese, Elisa;Di Valentin, Cristiana;Pacchioni, Gianfranco;
ACS applied materials & interfaces 2017 Vol. 9 pp. 23212-23221
251
albanese2017hoacs

Abstract

The nature of the interaction of water with the WO surface is of crucial importance for the use of this semiconductor oxide in photocatalysis. In this work, we investigate water adsorption and dissociation on both clean and O-deficient (001) WO surfaces by means of an accurate DFT approach. The O vacancy formation energy (computed with respect to O) has been evaluated for all possible surface configurations, and the removal of the terminal O atom along the c axis is found to be preferred, costing about half the corresponding energy in the bulk. The presence of oxygen vacancies leads to a semiconductor to metal transition, confirming the experimental evidence of n-type conductivity in defective WO films. HO preferably adsorbs on WO in a molecular undissociated form, due to the presence of W ions at the surface that act as Lewis acid sites. This interaction, about -1 eV per HO molecule, is not very strong. Contrary to what is usually expected, the presence of oxygen vacancies does not significantly affect HO adsorption. Finally, we investigated the HO desorption from a hydroxylated surface. This suggests that the exposure of WO to H directly results in a hydroxylated surface and the corresponding HO desorption turns out to be a very efficient mechanism to generate a reduced oxide surface, with important consequences on the electronic structure of this oxide.

Citation

ID: 77980
Ref Key: albanese2017hoacs
Use this key to autocite in SciMatic or Thesis Manager

References

Blockchain Verification

Account:
NFT Contract Address:
0x95644003c57E6F55A65596E3D9Eac6813e3566dA
Article ID:
77980
Unique Identifier:
10.1021/acsami.7b06139
Network:
Scimatic Chain (ID: 481)
Loading...
Blockchain Readiness Checklist
Authors
Abstract
Journal Name
Year
Title
5/5
Creates 1,000,000 NFT tokens for this article
Token Features:
  • ERC-1155 Standard NFT
  • 1 Million Supply per Article
  • Transferable via MetaMask
  • Permanent Blockchain Record
Blockchain QR Code
Scan with Saymatik Web3.0 Wallet

Saymatik Web3.0 Wallet