A DFT sight of oxygen and carbon monoxide coadsorption on Pt-alloy surfaces
Wahyu Tri Cahyanto, Wahyu Widanarto, Hideaki Kasai
Wahyu Tri Cahyanto
Available Online October 2014.
- https://doi.org/10.2991/icp-14.2014.10How to use a DOI?
- O and CO Coadsorption; Pt-alloy surfaces; DFT; bifunctional and electronic effect.
- Coadsorption of oxygen (O) and carbon monoxide (CO) on Platinum-alloy (Pt-alloy) surfaces is investigated by using density functional theory (DFT). Simultaneous coadsorption and alloying are considered in order to get more realistic picture of the electrode condition, i.e., in relation with surface CO tolerant. Significant changes on the most stable configuration for coadsorption of O and CO on PtRu- and PtRuMo-alloy surfaces to that of individual atomic O or pure CO chemisorption are observed. It is found that the pre-covered O surface weakens the adsorption strength of CO on surfaces. However, the influence of coadsorbed O, i.e., bifunctional effect, is significant on monometallic Pt surface and reduces by alloying Pt with Ru. Further alloy with Mo forming PtRuMo causes the bifunctional effect is very similar to that of electronic effect, i.e., pure CO chemisorption on PtRuMo-alloy surfaces.
- Open Access
- This is an open access article distributed under the CC BY-NC license.
Cite this article
TY - CONF AU - Wahyu Tri Cahyanto AU - Wahyu Widanarto AU - Hideaki Kasai PY - 2014/10 DA - 2014/10 TI - A DFT sight of oxygen and carbon monoxide coadsorption on Pt-alloy surfaces PB - Atlantis Press SP - 37 EP - 40 SN - 2352-541X UR - https://doi.org/10.2991/icp-14.2014.10 DO - https://doi.org/10.2991/icp-14.2014.10 ID - Cahyanto2014/10 ER -