Binding Mode of Malonic Acid on the IrO2 Surface

被引：0
作者：
L. Zhang
Q. Wang
机构：
[1] Nanjing University of Information Science and Technology,Jiangsu Key Laboratory for Optoelectronic Detection of Atmosphere and Ocean
[2] Nanjing University of Information Science and Technology,School of Physics and Optoelectronic Engineering
[3] University of Bristol,Department of Electrical and Electronic Engineering
来源：
Journal of Structural Chemistry | 2019年 / 60卷
关键词：
anchoring group; DFT; water splitting;
D O I：
暂无
中图分类号：
学科分类号：
摘要：
Malonic acid possessing two carboxylic acid anchoring groups is employed as the anchoring group to attach molecular dyes onto IrO2 nanoparticles to oxidize water in a dye-sensitized water splitting system. Yet, the detailed binding modes and nanoscopic structures of malonic acid on the IrO2 substrate are not thoroughly investigated due to the sophisticated structure. Previous researches assume that malonic acid interacts with the IrO2 nanoparticles via two carbonyl groups. In this study, we present first principles calculations on the interfacial structures of malonic acid/IrO2 and state that this assumption is incorrect. Instead, we propose that multiple stable adsorption modes are available at the molecule/IrO2 interface. The associated electronic properties corresponding to different binding modes are discussed.
引用
收藏
页码：7 / 12
页数：5
相关论文
共 127 条
[1]  
Kim H(2015)undefined Nat. Commun. 6 1-11
[2]  
Park J(2015)undefined J. Am. Chem. Soc. 137 5798-5809
[3]  
Park I(2015)undefined ACS Catal. 5 1700-1707
[4]  
Jin K(2012)undefined Inorg. Chem. 109 15560-15564
[5]  
Jerng S E(1995)undefined Chem. Rev. 95 735-758
[6]  
Kim S H(2009)undefined Chem. Soc. Rev. 38 115-164
[7]  
Nam K T(2010)undefined Energy Environ. Sci. 3 917-9159
[8]  
Kang K(2015)undefined J. Am. Chem. Soc. 137 9153-1686
[9]  
Pastore M(2015)undefined Proc. Natl. Acad. Sci. 112 1681-17053
[10]  
De Angelis F(2014)undefined J. Phys. Chem. C 118 17046-7267
12345678910