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Single Ru Sites-Embedded Rutile TiO2 Catalyst for Non-Oxidative Direct Conversion of Methane: A First-Principles Study

文献类型：期刊论文

作者Ma, Xiufang2; Sun, Keju3; Liu, Jin-Xun1,4; Li, Wei-Xue5,6; Cai, Xingmin2; Su, Hai-Yan4
刊名JOURNAL OF PHYSICAL CHEMISTRY C
出版日期2019-06-13
卷号123期号:23页码:14391-14397
ISSN号1932-7447
DOI10.1021/acs.jpcc.9b01638
通讯作者Su, Hai-Yan(hysu@dicp.ac.cn)
英文摘要Non-oxidative direct methane conversion provides a potentially economic and environmental friendly route for the use of natural gas and shale gas, but this process suffers the disadvantages of low activity and selectivity and harsh operating conditions. Using density functional calculations, we develop the relations in heats of adsorption of CHx(x = 0-4) species and catalytic performance of conventional Fe, Ru, and Co-based catalysts and identify the key factors that affect the activity and selectivity as methane adsorption and the relative strength of CH2 and CH adsorption. Based on the analysis, we design the single Ru sites embedded in rutile TiO2(110) catalyst, which tunes the adsorption strength of CHx compared with the traditional Ru-based catalyst, particularly weakening CH adsorption relative to CH2 adsorption, thus leading to increased activity, improved selectivity toward ethylene, and strong resistance toward coking. This work highlights the impact of surface coordination environment, achieving fundamental insight that can be used to design and develop improved catalysts for direct methane conversion and other important reactions of technological interest.
WOS关键词FISCHER-TROPSCH SYNTHESIS ; TOTAL-ENERGY CALCULATIONS ; METAL-CATALYSTS ; DEHYDROGENATION ; AROMATIZATION ; DEACTIVATION ; MO/HZSM-5 ; AROMATICS ; ETHYLENE ; SURFACE
资助项目Natural Science Foundation of China[21603146] ; Natural Science Foundation of China[21872136] ; Natural Science Foundation of Shenzhen University[201552] ; Natural Science Foundation of Shenzhen University[827000106] ; Strategic Priority Research Program of the Chinese Academy of Sciences[XDA09030101]
WOS研究方向Chemistry ; Science & Technology - Other Topics ; Materials Science
语种英语
出版者AMER CHEMICAL SOC
WOS记录号WOS:000471834000032
资助机构Natural Science Foundation of China ; Natural Science Foundation of China ; Natural Science Foundation of Shenzhen University ; Natural Science Foundation of Shenzhen University ; Strategic Priority Research Program of the Chinese Academy of Sciences ; Strategic Priority Research Program of the Chinese Academy of Sciences ; Natural Science Foundation of China ; Natural Science Foundation of China ; Natural Science Foundation of Shenzhen University ; Natural Science Foundation of Shenzhen University ; Strategic Priority Research Program of the Chinese Academy of Sciences ; Strategic Priority Research Program of the Chinese Academy of Sciences ; Natural Science Foundation of China ; Natural Science Foundation of China ; Natural Science Foundation of Shenzhen University ; Natural Science Foundation of Shenzhen University ; Strategic Priority Research Program of the Chinese Academy of Sciences ; Strategic Priority Research Program of the Chinese Academy of Sciences ; Natural Science Foundation of China ; Natural Science Foundation of China ; Natural Science Foundation of Shenzhen University ; Natural Science Foundation of Shenzhen University ; Strategic Priority Research Program of the Chinese Academy of Sciences ; Strategic Priority Research Program of the Chinese Academy of Sciences
源URL[http://cas-ir.dicp.ac.cn/handle/321008/175688]  
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Su, Hai-Yan
作者单位1.Univ Michigan, Dept Chem, Ann Arbor, MI 48109 USA
2.Shenzhen Univ, Coll Phys & Optoelect Engn, Shenzhen Key Lab Adv Thin Films & Applicat, Shenzhen 518060, Peoples R China
3.Yanshan Univ, Coll Environm & Chem Engn, Key Lab Appl Chem, 438 Hebei Ave, Qinhuangdao 066004, Hebei, Peoples R China
4.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
5.Univ Sci & Technol China, iChEM, Sch Chem & Mat Sci, Dept Chem Phys, Hefei 230026, Anhui, Peoples R China
6.Hefei Natl Lab Phys Sci Microscale, CAS Excellence Ctr Nanosci, Hefei 230026, Anhui, Peoples R China
推荐引用方式
GB/T 7714		 Ma, Xiufang,Sun, Keju,Liu, Jin-Xun,et al. Single Ru Sites-Embedded Rutile TiO2 Catalyst for Non-Oxidative Direct Conversion of Methane: A First-Principles Study[J]. JOURNAL OF PHYSICAL CHEMISTRY C,2019,123(23):14391-14397.
APA Ma, Xiufang,Sun, Keju,Liu, Jin-Xun,Li, Wei-Xue,Cai, Xingmin,&Su, Hai-Yan.(2019).Single Ru Sites-Embedded Rutile TiO2 Catalyst for Non-Oxidative Direct Conversion of Methane: A First-Principles Study.JOURNAL OF PHYSICAL CHEMISTRY C,123(23),14391-14397.
MLA Ma, Xiufang,et al."Single Ru Sites-Embedded Rutile TiO2 Catalyst for Non-Oxidative Direct Conversion of Methane: A First-Principles Study".JOURNAL OF PHYSICAL CHEMISTRY C 123.23(2019):14391-14397.

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来源：大连化学物理研究所

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