Density functional theory study on mechanism of catalytic decomposition of formic acid on nio
文献类型：期刊论文
| 作者 | Wang, WF; Zhang, YF; Li, JQ; Ding, KN |
| 刊名 | Chinese journal of catalysis
 |
| 出版日期 | 2004-02-01 |
| 卷号 | 25期号:2页码:129-132 |
| 关键词 | Nickel monoxide Formic acid Catalytic decomposition Mechanism |
| ISSN号 | 0253-9837 |
| 通讯作者 | Li, jq() |
| 英文摘要 | The catalytic decomposition of formic acid on nio(111) has been investigated but its mechanism is not affirmed. by using nio "molecule" to simulate nio crystal, singlet potential energy curves for the reactions of hcooh-->co + h2o and hcooh-->co2 + h-2 catalyzed by nio were studied at b3lyp/6-311g(d) level by the all-optimum method in this paper. the intrinsic reaction coordinate confirmation for two transitions, ts2 and ts3, was also given. the results show that formic acid adsorbs dissociatively on nio and becomes formate honiocoh. the decomposition of formate is the rate-determining step for both the reactions, and the activation energies of the two reactions are almost the same. in the dehydration reaction, there is o-interchange between hcooh and nio, while in the dehydrogenation, there is no o-interchange, which is consistent with the experimental results. both the decomposition paths undergo a cyclic transition state. when honiocoh uses the o atom of hydroxyl (oh) to attack the h atom of ocoh, the dehydration producing co and h2o occurs; when honiocoh uses the h atom of hydroxyl (oh) to attack the h atom of ocoh, the dehydrogenation producing co2 and h-2 occurs. |
| WOS关键词 | GAS SHIFT REACTION ; NIO(111)/NI(111) SURFACE ; ADSORPTION ; IRAS ; STEP |
| WOS研究方向 | Chemistry ; Engineering |
| WOS类目 | Chemistry, Applied ; Chemistry, Physical ; Engineering, Chemical |
| 语种 | 英语 |
| WOS记录号 | WOS:000220194700012 |
| 出版者 | SCIENCE CHINA PRESS |
| URI标识 | http://www.irgrid.ac.cn/handle/1471x/2376867 |
| 专题 | 中国科学院大学 |
| 通讯作者 | Li, JQ |
| 作者单位 | Fuzhou Univ, Coll Chem & Chem Engn, State Key Lab Struct Chem, Fujian 350002, Peoples R China |
| 推荐引用方式 GB/T 7714 | Wang, WF,Zhang, YF,Li, JQ,et al. Density functional theory study on mechanism of catalytic decomposition of formic acid on nio[J]. Chinese journal of catalysis,2004,25(2):129-132. |
| APA | Wang, WF,Zhang, YF,Li, JQ,&Ding, KN.(2004).Density functional theory study on mechanism of catalytic decomposition of formic acid on nio.Chinese journal of catalysis,25(2),129-132. |
| MLA | Wang, WF,et al."Density functional theory study on mechanism of catalytic decomposition of formic acid on nio".Chinese journal of catalysis 25.2(2004):129-132. |
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来源：中国科学院大学
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