Theoretical insights into photocatalytic CO2 reduction on Palladium phthalocyanine

被引：10

作者：

Gao, Yingchao ^{[1
]}

Zhang, Ruitao ^{[3
]}

Xiang, Zijian ^{[1
]}

Yuan, Binxia ^{[1
]}

Cui, Tianhui ^{[1
]}

Gao, Yuan ^{[1
]}

Cheng, Zhihai ^{[1
]}

Wu, Jiang ^{[1
,2
]}

Qi, Yongfeng ^{[4
]}

Zhang, Zeyu ^{[1
]}

机构：

[1] Shanghai Univ Elect Power, Coll Energy & Mech Engn, Shanghai 200090, Peoples R China

[2] Shanghai Noncarbon Energy Convers & Utilizat Inst, Shanghai 200240, Peoples R China

[3] Shanghai Univ Elect Power, Coll Automat Engn, Shanghai 200090, Peoples R China

[4] Yangzhou Univ, Sch Elect Energy & Power Engn, Yangzhou 225009, Jiangsu, Peoples R China

来源：

CHEMICAL PHYSICS LETTERS | 2022年 / 803卷

基金：

中国国家自然科学基金;

关键词：

Palladium phthalocyanine; Photocatalytic CO2 reduction; DFT calculations; Reaction pathway; METAL-ORGANIC FRAMEWORK; EFFICIENT;

D O I：

10.1016/j.cplett.2022.139812

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Photocatalytic CO2 reduction reaction (CO2RR) has attracted wide attention. In this paper, CO2RR on Palladium phthalocyanine (PdPC) was investigated by density functional theory (DFT) calculations. HOMO and LUMO patterns of PdPC suggest that Pd atom is equivalent to a bridge to accelerate transfer of electrons. According to calculated results, it is found that C atom of CO2 prefers to adsorb on Pd atom. The pathway of C1 pieces is CO2 -> COOH -> CO -> COH -> HCHO -> CH3O -> CH3OH -> CH3 -> CH4, where CO, HCHO, and CH3OH can be intermediates or byproducts. Therefore, it provides a theoretical basis for photocatalytic selectivity CO2 reduction.

引用

页数：7

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