Interactions of Molecular Titanium Oxides TiOx (x=1-3) with Carbon Dioxide in Cluster Anions

被引：15

作者：

Dodson, Leah G. ^{[1
,2
]}

Thompson, Michael C. ^{[1
,3
]}

Weber, J. Mathias ^{[1
,3
]}

机构：

[1] Univ Colorado, JILA, 0440 UCB, Boulder, CO 80309 USA

[2] Univ Colorado, NIST, 0440 UCB, Boulder, CO 80309 USA

[3] Univ Colorado, Dept Chem, 0440 UCB, Boulder, CO 80309 USA

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2018年 / 122卷 / 34期

基金：

美国国家科学基金会;

关键词：

INFRARED PHOTODISSOCIATION SPECTROSCOPY; DRIVEN REDUCTIVE ACTIVATION; PHOTOCATALYTIC REDUCTION; CO2; COMPLEXES; ADSORPTION; METAL; SURFACE; ANATASE; WATER;

D O I：

10.1021/acs.jpca.8b06229

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：

We study small titanium oxide-CO2 cluster anions in vacuo to understand the fundamental interactions between TiOx and CO2 in the presence of an excess electron. Infrared spectra of [TiOx(CO2)(y)](-) (x = 1-3, y > 1) were obtained using photodissociation spectroscopy and assigned through quantum chemistry calculations, identifying the formation of carbonato, oxalato, oxo, eta(2)-(O,O), and carbonyl ligands in the core ions of these clusters, with carbonato ligands being the dominant ligand species.

引用

页码：6909 / 6917

页数：9

共 69 条

[1] ELECTRONIC-STRUCTURE CALCULATIONS ON WORKSTATION COMPUTERS - THE PROGRAM SYSTEM TURBOMOLE [J].

AHLRICHS, R ;

BAR, M ;

HASER, M ;

HORN, H ;

KOLMEL, C .

CHEMICAL PHYSICS LETTERS, 1989, 162 (03) :165-169

[2] Photocatalytic reduction of CO2 with H2O on highly dispersed Ti-oxide catalysts as a model of artificial photosynthesis [J].

Anpo, Masakazu .

JOURNAL OF CO2 UTILIZATION, 2013, 1 :8-17

[3] Titanium coordination compounds: from discrete metal complexes to metal-organic frameworks [J].

Assi, Hala ;

Mouchaham, Georges ;

Steunou, Nathalie ;

Devic, Thomas ;

Serre, Christian .

CHEMICAL SOCIETY REVIEWS, 2017, 46 (11) :3431-3452

[4] Carbon dioxide adsorption on oxide nanoparticle surfaces [J].

Baltrusaitis, Jonas ;

Schuttlefield, Jennifer ;

Zeitler, Elizabeth ;

Grassian, Vicki H. .

CHEMICAL ENGINEERING JOURNAL, 2011, 170 (2-3) :471-481

[5] DENSITY-FUNCTIONAL EXCHANGE-ENERGY APPROXIMATION WITH CORRECT ASYMPTOTIC-BEHAVIOR [J].

BECKE, AD .

PHYSICAL REVIEW A, 1988, 38 (06) :3098-3100

[6] INFRARED SPECTROSCOPIC IDENTIFICATION OF SPECIES ARISING FROM REACTIVE ADSORPTION OF CARBON OXIDES ON METAL-OXIDE SURFACES [J].

BUSCA, G ;

LORENZELLI, V .

MATERIALS CHEMISTRY, 1982, 7 (01) :89-126

[7] Molecular and Dissociative Adsorption of Water on (TiO2)n Clusters, n=1-4 [J].

Chen, Mingang ;

Straatsma, Tjerk P. ;

Dixon, David A. .

JOURNAL OF PHYSICAL CHEMISTRY A, 2015, 119 (46) :11406-11421

[8] An efficient implementation of second analytical derivatives for density functional methods [J].

Deglmann, P ;

Furche, F ;

Ahlrichs, R .

CHEMICAL PHYSICS LETTERS, 2002, 362 (5-6) :511-518

[9] Efficient characterization of stationary points on potential energy surfaces [J].

Deglmann, P ;

Furche, F .

JOURNAL OF CHEMICAL PHYSICS, 2002, 117 (21) :9535-9538

[10] High-resolution photoelectron spectroscopy of TiO3H2-: Probing the TiO2- + H2O dissociative adduct [J].

DeVine, Jessalyn A. ;

Abou Taka, Ali ;

Babin, Mark C. ;

Weichman, Marissa L. ;

Hratchian, Hrant P. ;

Neumark, Daniel M. .

JOURNAL OF CHEMICAL PHYSICS, 2018, 148 (22)

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