Scaling relations of CO2 hydrogenation and dissociation on single metal atom doped In2O3 catalysts with promoted oxygen vacancy sites

doi:10.1039/d4ra09111f

	Scaling relations of CO₂ hydrogenation and dissociation on single metal atom doped In₂O₃ catalysts with promoted oxygen vacancy sites
	Bao, Yuanjie 1,2; Tang, Ziqi1,3 ; Wang, Yuchen1,3 ; Li, Shenggang1,2,3,4
	2025-03-06
发表期刊	RSC ADVANCES (IF:3.9[JCR-2023],3.9[5-Year])
ISSN	2046-2069
EISSN	2046-2069
卷号	15 期号:10
发表状态	已发表
DOI	10.1039/d4ra09111f
摘要	In this work, we conducted a computational study on single atom doped In2O3 catalysts with 12 transition metals (Fe-Cu, Ru-Ag, Os-Au) through density functional theory (DFT) calculations, by investigating the dissociation of H2, and the dissociation and hydrogenation of CO2. From the thermodynamic-kinetic scaling relationships such as Br & oslash;nsted-Evans-Polanyi (BEP) and transition-state scaling (TSS) relations, we establish the descriptors for the energy barriers and improve our understanding of the synergistic catalytic effect of oxygen vacancies and single atoms. We find that the adsorption energy of the H adatom on the perfect surface can serve as an effective descriptor for the dissociation energy barrier of H2 on this surface, and the formation energy of the oxygen vacancy can serve as an effective descriptor for the energy barrier of CO2 hydrogenation to HCOO as well as the energy barrier of CO2 direct dissociation.
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收录类别	SCI
语种	英语
资助项目	Shell Global Solutions International[
WOS研究方向	Chemistry
WOS类目	Chemistry, Multidisciplinary
WOS记录号	WOS:001442121700001
出版者	ROYAL SOC CHEMISTRY
文献类型	期刊论文
条目标识符	https://kms.shanghaitech.edu.cn/handle/2MSLDSTB/503576
专题	物质科学与技术学院物质科学与技术学院_特聘教授组_李圣刚组物质科学与技术学院_硕士生物质科学与技术学院_博士生
通讯作者	Li, Shenggang
作者单位	1.Chinese Acad Sci, Shanghai Adv Res Inst, CAS Key Lab Low Carbon Convers Sci & Engn, 100 Haike Rd, Shanghai 201210, Peoples R China 2.Univ Chinese Acad Sci, Beijing 100049, Peoples R China 3.ShanghaiTech Univ, Sch Phys Sci & Technol, Shanghai 201210, Peoples R China 4.Chinese Acad Sci, Shanghai Adv Res Inst, State Key Lab Low Carbon Catalysis & Carbon Dioxid, Shanghai 201210, Peoples R China
通讯作者单位	物质科学与技术学院
推荐引用方式 GB/T 7714	Bao, Yuanjie,Tang, Ziqi,Wang, Yuchen,et al. Scaling relations of CO₂ hydrogenation and dissociation on single metal atom doped In₂O₃ catalysts with promoted oxygen vacancy sites[J]. RSC ADVANCES,2025,15(10).
APA	Bao, Yuanjie,Tang, Ziqi,Wang, Yuchen,&Li, Shenggang.(2025).Scaling relations of CO₂ hydrogenation and dissociation on single metal atom doped In₂O₃ catalysts with promoted oxygen vacancy sites.RSC ADVANCES,15(10).
MLA	Bao, Yuanjie,et al."Scaling relations of CO₂ hydrogenation and dissociation on single metal atom doped In₂O₃ catalysts with promoted oxygen vacancy sites".RSC ADVANCES 15.10(2025).