Theoretical Investigation of CO2 Adsorption and Dissociation on Low Index Surfaces of Transition Metals
文献类型：期刊论文
| 作者 | Liu, Xuejing; Deng, Wei-Qiao; Sun, Lei |
| 刊名 | JOURNAL OF PHYSICAL CHEMISTRY C
 |
| 出版日期 | 2018-04-19 |
| 卷号 | 122期号:15页码:8306-8314 |
| ISSN号 | 1932-7447 |
| DOI | 10.1016/acs.jpcc.7b12660 |
| 文献子类 | Article |
| 英文摘要 | Adsorption and dissociation processes of gas molecules on bulk materials and nanomaterials are essential for catalytic conversion of carbon dioxide (CO2). In this work, we systematically investigated the CO2 adsorption and dissociation on low index surfaces of different transition metals by Density Functional Theory (DFT) calculations. A comparison study demonstrates that the open surfaces (Fe(100), Ni(100), Ni(110), Rh(100), and Ir(100)) have stronger interactions with CO2 molecules than the close-packed surfaces. The order of energy barriers for CO2 dissociation is Fe(110), Ir(100) < Ru(0001), Rh(100), Co(0001), Ni(100) < Os(0001), Ni(111) < Ir(111), Rh(111), Ni(110) < Fe(100), Pt(111) < Cu(100), Pd(111) < Cu(111). The interaction order between the dissociative CO*, O* species and the surfaces is Fe(100) > Fe(110) > Ru(0001) > Os(0001) > Ir(100), Rh(100) > Ni(110) > Co(0001) > Rh(111), Ir(111) > Ni(100), Ni(111) > Cu(100) > Pt(111) > Cu(111), Pd(111). In addition, we found that the change trend of adsorption energy is consistent with that of charge transfer amounts from the low index surfaces to CO2. The Bronsted-Evans-Polanyi relation showed that the electronic effects of Ni(111) and Ni(110), Cu(111) and Cu(100) and the geometric effects of Fe(110) and Fe(100), Ir(111) and Ir(100) have great influence on the CO2 dissociation, which is closely related to cleavage of C-O in transition states. Our results may provide an insight into the design of highly efficient nanocatalysts for CO2-involved reactions. |
| WOS关键词 | GENERALIZED GRADIENT APPROXIMATION ; SHAPE-CONTROLLED SYNTHESIS ; DENSITY-FUNCTIONAL THEORY ; TOTAL-ENERGY CALCULATIONS ; AUGMENTED-WAVE METHOD ; CARBON-DIOXIDE ; FCC METALS ; BASIS-SET ; ACTIVATION ; CATALYSIS |
| WOS研究方向 | Chemistry ; Science & Technology - Other Topics ; Materials Science |
| 语种 | 英语 |
| WOS记录号 | WOS:000430896500030 |
| 出版者 | AMER CHEMICAL SOC |
| 源URL | [http://cas-ir.dicp.ac.cn/handle/321008/167194]  |
| 专题 | 大连化学物理研究所_中国科学院大连化学物理研究所 |
| 通讯作者 | Deng, Wei-Qiao |
| 作者单位 | Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian Natl Lab Clean Energy, Dalian 116023, Peoples R China |
| 推荐引用方式 GB/T 7714 | Liu, Xuejing,Deng, Wei-Qiao,Sun, Lei. Theoretical Investigation of CO2 Adsorption and Dissociation on Low Index Surfaces of Transition Metals[J]. JOURNAL OF PHYSICAL CHEMISTRY C,2018,122(15):8306-8314. |
| APA | Liu, Xuejing,Deng, Wei-Qiao,&Sun, Lei.(2018).Theoretical Investigation of CO2 Adsorption and Dissociation on Low Index Surfaces of Transition Metals.JOURNAL OF PHYSICAL CHEMISTRY C,122(15),8306-8314. |
| MLA | Liu, Xuejing,et al."Theoretical Investigation of CO2 Adsorption and Dissociation on Low Index Surfaces of Transition Metals".JOURNAL OF PHYSICAL CHEMISTRY C 122.15(2018):8306-8314. |
入库方式： OAI收割
来源：大连化学物理研究所
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