Ion Chemistry of Carbon Dioxide in Nonthermal Reaction with Molecular Hydrogen

被引：3

作者：

Satta, Mauro ^{[3
]}

Catone, Daniele ^{[1
]}

Castrovilli, Mattea Carmen ^{[2
]}

Bolognesi, Paola ^{[2
]}

Avaldi, Lorenzo ^{[2
]}

Zema, Nicola ^{[1
]}

Cartoni, Antonella ^{[4
]}

机构：

[1] Inst Struct Matter CNR ISM CNR, Area Ric Tor Vergata, I-00133 Rome, Italy

[2] Inst Struct Matter CNR ISM CNR, Area Ric Roma 1, I-00015 Monterotondo, Italy

[3] Sapienza Univ Rome, Inst Study Nanostruct Mat CNR ISMN CNR, Dept Chem, I-00185 Rome, Italy

[4] Sapienza Univ Rome, Dept Chem, I-00185 Rome, Italy

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2022年 / 126卷 / 22期

关键词：

All Open Access; Green;

D O I：

10.1021/acs.jpca.2c01695

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：

The exothermic hydrogen transfer from H2 to CO2middot+leading to H and HCO2+ is investigated in a combined experimental and theoretical work. The experimental mass/charge ratios of the ionic product (HCO2+) and the ionic reactant (CO2middot+) are recorded as a function of the photoionization energy of the synchrotron radiation. Theoretical density functional calculations and variational transition state theory are employed and adapted to analyze the energetic and the kinetics of the reaction, which turns out to be barrierless and with nonthermal rate coefficients controlled by nonstatistical processes. This study aims to understand the mechanisms and energetics that drive the reactivity of the elementary reaction of CO2middot+with H2 in different processes.

引用

页码：3463 / 3471

页数：9

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