التفاصيل البيبلوغرافية
| العنوان: |
First-Principles Study of NO Reduction by CO on Cu 2 O(110) and Pd 1 /Cu 2 O(110) Surfaces |
| المؤلفون: |
Hong Wen (662801), Jing-yao Liu (1482373) |
| سنة النشر: |
2021 |
| المجموعة: |
Smithsonian Institution: Digital Repository |
| مصطلحات موضوعية: |
Sociology, Immunology, Science Policy, Environmental Sciences not elsewhere classified, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Information Systems not elsewhere classified, possible reaction pathways, microkinetic analysis showed, 2 , reaction proceeds via, ( 110 ), pd doping improves, single pd atom, reaction mechanisms, ( 110, results showed, microkinetic models, atom catalysts, atom catalyst, whole temperature, two pollutants, two catalysts, top layer, supported single, stable catalyst, simultaneous removal, preferential configuration, oxygen vacancies, much higher |
| الوصف: |
Selective catalytic reduction of NO by CO (CO-SCR) is considered as one of the most effective methods for simultaneous removal of two pollutants. The main challenge to achieve this goal is to develop a low-cost, highly effective, and stable catalyst. In this work, on the basis of experimental study, we designed a Pd 1 /Cu 2 O(110) single-atom catalyst to improve the selectivity of Cu 2 O to N 2 . The reaction mechanisms of NO reduction by CO on the undoped Cu 2 O(110) and Pd 1 /Cu 2 O(110) were studied by using density functional theory and microkinetic models, and the catalytic performance of the two catalysts was compared. The results showed that both surfaces have high CO oxidation activity. Pd doping improves the adsorption strength of NO and CO and changes the preferential configuration of NO on the surface with oxygen vacancies. Possible reaction pathways for the formation of N 2 and N 2 O were located. Microkinetic analysis showed that the overall NO conversion rate and CO 2 formation rate on Pd 1 /Cu 2 O(110) are much higher than those on Cu 2 O(110). Compared with the 100% selectivity of N 2 O on Cu 2 O(110) at 300–450 K, doping a single Pd atom into the top layer of Cu 2 O(110) can obtain 100% N 2 selectivity in the whole temperature of 300–1000 K. It is further confirmed that the reaction proceeds via the different mechanism on the undoped and Pd-doped surfaces. N 2 O is formed on Cu 2 O(110) via the intermediate NNO, while N 2 is formed on Pd 1 /Cu 2 O(110) via the dimer ONNO. This study is expected to provide a clue for the design of oxide-supported single-atom catalysts for NO reduction. |
| نوع الوثيقة: |
article in journal/newspaper |
| اللغة: |
unknown |
| العلاقة: |
https://figshare.com/articles/journal_contribution/First-Principles_Study_of_NO_Reduction_by_CO_on_Cu_sub_2_sub_O_110_and_Pd_sub_1_sub_Cu_sub_2_sub_O_110_Surfaces/16611026Test |
| DOI: |
10.1021/acs.jpcc.1c05806.s001 |
| الإتاحة: |
https://doi.org/10.1021/acs.jpcc.1c05806.s001Test |
| حقوق: |
CC BY-NC 4.0 |
| رقم الانضمام: |
edsbas.4710DD03 |
| قاعدة البيانات: |
BASE |
