CO adsorption mechanisms on transition metal surfaces and factors influencing the adsorption

被引:0
作者
Shi, Tao-Tao [1 ]
Jiang, Yong-Jie [1 ]
Feng, Cheng [2 ]
Chen, Zhao-Xu [1 ]
机构
[1] Nanjing Univ, Inst Theoret & Computat Chem, Sch Chem & Chem Engn, Key Lab Mesoscop Chem,MOE, Nanjing 210023, Peoples R China
[2] Yancheng Inst Technol, Key Lab Adv Technol Environm Protect Jiangsu Prov, Yancheng 224051, Jiangsu, Peoples R China
基金
中国国家自然科学基金;
关键词
CO adsorption; Transition metal; Lattice strain; Ensemble effect; Crystal structure; Ligand effect; FISCHER-TROPSCH SYNTHESIS; CARBON-MONOXIDE; STRETCHING FREQUENCY; PLANE-WAVE; MOLECULAR-DYNAMICS; DISSOCIATION; CHEMISORPTION; COVERAGE; HYDROGENATION; CATALYSTS;
D O I
10.1016/j.surfin.2024.104962
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
CO adsorption on transition metal (TM) surfaces has been extensively studied. Compared to the "vertical adsorption" (CO perpendicular to M) in which the C-O bond is normal to the surface with the C bonded to the surface, few studies are devoted to the "parallel mode" (CO||M) where the C-O bond is (near) parallel to the surface with both C and O atoms interacting with the surface. Here we report density functional calculations of CO adsorption on the stable surfaces of 27 TMs. The results show that CO adsorbs only in CO perpendicular to M mode on IB, IIB, VIIB and VIII TMs while both CO perpendicular to M and CO||M modes exist on IIIB to VIB TMs, with CO||M being more stable. Overlap population analysis reveals that the interactions between metal d AOs and O 2p AOs dominate the CO||M mode where the CO pi bond is greatly weakened, resulting in significantly activated CO. The adsorption mode and adsorption energy can be tuned by ensemble effect, lattice strain and crystal structure, while the ligand effect is weak and is not able to change the adsorption mode of CO. The present work demonstrates that ensemble effect, lattice strain and crystal structure can be utilized to modify surface chemistry and promote catalytic performance effectively.
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页数:10
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