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- Publisher Website: 10.1016/j.apsusc.2019.03.117
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Article: Au monolayer on WC(0001) with enhanced activity towards NO oxidation: a theoretical study
| Title | Au monolayer on WC(0001) with enhanced activity towards NO oxidation: a theoretical study |
|---|---|
| Authors | |
| Keywords | NO oxidation Au monolayer on WC Rate constants Density functional theory |
| Issue Date | 2019 |
| Publisher | Elsevier BV. The Journal's web site is located at http://www.elsevier.com/locate/apsusc |
| Citation | Applied Surface Science, 2019, v. 481, p. 369-373 How to Cite? |
| Abstract | Catalysts with fast NO oxidation kinetics and moderate adsorption towards NO2 are urgently required for fast selective catalytic reduction of NO. Based on density functional calculations, we report in this work that Au monolayer on WC(0001) (Au/WC) has both high NO oxidation activity and strong adsorption to NO2. The WC substrate shifts the d-band center of Au monolayer to the vicinity of the Fermi level and the binding strength of reactants on Au/WC is consequently enhanced. The rate constants of gas desorption obtained in this work are significantly lower than those of forward reactions, in accordance with previous molecule dynamics simulations. We anticipate that the present results will facilitate the development of high-performance catalysts for NO oxidation. |
| Persistent Identifier | http://hdl.handle.net/10722/272250 |
| ISSN | 2023 Impact Factor: 6.3 2023 SCImago Journal Rankings: 1.210 |
| ISI Accession Number ID |
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Zhang, X | - |
| dc.contributor.author | Chen, Y | - |
| dc.contributor.author | Yang, Z | - |
| dc.date.accessioned | 2019-07-20T10:38:37Z | - |
| dc.date.available | 2019-07-20T10:38:37Z | - |
| dc.date.issued | 2019 | - |
| dc.identifier.citation | Applied Surface Science, 2019, v. 481, p. 369-373 | - |
| dc.identifier.issn | 0169-4332 | - |
| dc.identifier.uri | http://hdl.handle.net/10722/272250 | - |
| dc.description.abstract | Catalysts with fast NO oxidation kinetics and moderate adsorption towards NO2 are urgently required for fast selective catalytic reduction of NO. Based on density functional calculations, we report in this work that Au monolayer on WC(0001) (Au/WC) has both high NO oxidation activity and strong adsorption to NO2. The WC substrate shifts the d-band center of Au monolayer to the vicinity of the Fermi level and the binding strength of reactants on Au/WC is consequently enhanced. The rate constants of gas desorption obtained in this work are significantly lower than those of forward reactions, in accordance with previous molecule dynamics simulations. We anticipate that the present results will facilitate the development of high-performance catalysts for NO oxidation. | - |
| dc.language | eng | - |
| dc.publisher | Elsevier BV. The Journal's web site is located at http://www.elsevier.com/locate/apsusc | - |
| dc.relation.ispartof | Applied Surface Science | - |
| dc.subject | NO oxidation | - |
| dc.subject | Au monolayer on WC | - |
| dc.subject | Rate constants | - |
| dc.subject | Density functional theory | - |
| dc.title | Au monolayer on WC(0001) with enhanced activity towards NO oxidation: a theoretical study | - |
| dc.type | Article | - |
| dc.identifier.email | Chen, Y: yuechen@hku.hk | - |
| dc.identifier.authority | Chen, Y=rp01925 | - |
| dc.description.nature | link_to_subscribed_fulltext | - |
| dc.identifier.doi | 10.1016/j.apsusc.2019.03.117 | - |
| dc.identifier.scopus | eid_2-s2.0-85063027874 | - |
| dc.identifier.hkuros | 298980 | - |
| dc.identifier.volume | 481 | - |
| dc.identifier.spage | 369 | - |
| dc.identifier.epage | 373 | - |
| dc.identifier.isi | WOS:000472176900045 | - |
| dc.publisher.place | Netherlands | - |
| dc.identifier.issnl | 0169-4332 | - |