We found a match
Your institution may have rights to this item. Sign in to continue.
- Title
Periodic DFT Study on the Adsorption and Deoxygenation Process of NH<sub>3</sub> on V<sub>2</sub>O<sub>5</sub> (001) Surface.
- Authors
Liu, Yongjie; Hu, Qingqing; Ma, Donglai; Liu, Xuyang; You, Zhixiong; Qiu, Guibao; Lv, Xuewei
- Abstract
The interaction between V2O5 and ammonia is of great significance in both the selective catalytic reduction denitrification and the preparation of VN-based materials. In this study, the adsorption of NHx (x = 0–3) and H on V2O5 (001) surface is investigated by density functional theory. The binding of NHx and H at different sites on V2O5 (001) surface is revealed, and the reaction mechanism is discussed. The results show that Vb site had a strong ability to capture NH3, but the main site involved in the reaction was the Va site. NH2, NH and N were more easily adsorbed at the O sites than V sites with the decomposition of H atom from NH3. In the deoxygenation reaction of V2O5, O(1) on the surface of V2O5 (001) is the easiest to remove. The deoxygenation reactions are determined as H deoxygenation to form H2O and N deoxygenation to form NO.
- Subjects
DEOXYGENATION; DENSITY functional theory; CATALYTIC reduction; ATMOSPHERIC ammonia; ADSORPTION (Chemistry); OXYGEN reduction
- Publication
JOM: The Journal of The Minerals, Metals & Materials Society (TMS), 2022, Vol 74, Issue 5, p1870
- ISSN
1047-4838
- Publication type
Article
- DOI
10.1007/s11837-022-05256-6