Elsevier

Chemical Physics

Volume 530, 1 February 2020, 110652
Chemical Physics

CO oxidation by linear oxocarbon chains Ox-Cn-Ox (n = 5–10, x = 1, 2): A theoretical study

https://doi.org/10.1016/j.chemphys.2019.110652Get rights and content

Abstract

Catalyst based on allotropes of carbon drew considerable attention for oxidation reduction-reactions (ORRs) by reason of their low-cost and environmentally friendly features. However, new researches are required to gain further understanding of the catalytic properties of the novel investigated allotropes of carbon. In this communication, first-principles calculations have been used via an ER mechanism to study CO oxidation over a new allotrope of carbon called mono-atomic carbon chains (MACCs) particularly on O2 activated MACCs derivatives i.e., oxocarbon chains Ox-Cn-Ox (n = 5–10, x = 1,2). By considering 30 oxocarbon chains, it is found that for x = 2 and x = 1, n-odd and n-even chains are preferred for CO oxidation, respectively. The energy barrier is predicted to be in a range of 0.80–5.10 eV. These predicted values in some cases are in agreement with those processes catalyzed by other allotropes of carbon. Interestingly, the results are demonstrated that MACCs are a promising and metal-free catalyst for CO oxidation.

Introduction

Carbon monoxide elimination from the atmosphere through the catalytic oxidation has been received remarkable attention in the past decades. For both importance in cleaning the air and overcoming its destructive impact on acid rain and global warming [1], [2], [3], [4]. In this regard, varies catalysts examined, for instance, cluster and oxides of transition metals [5], [6], [7], a single atom [8], [9], [10], [11], the support of the noble metals [12], [13], [14], graphene [15], [16], nanotubes [17], [18] and etc. [19], [20], [21], [22]. In addition, catalysts based on graphene as a two-dimensional (2D) allotrope of carbon have gained tremendous attention due to their unique π-conjugating system and low cost.

Generally, elemental carbon can adopt three hybridizations i.e., sp1, sp2, and sp3 in the skeleton of the materials. The geometries of these materials vary from zero- to three-dimensional (0D-3D). A great number of experimental and theoretical studies have been devoted to study CO oxidation by 0D to 3D carbon derivatives such as graphene, fullerenes, nanotubes, and their doped counterparts [23], [24], [25].

Recently, a new kind of carbon allotrope has been introduced by Tammann [26] in 1921 that is mono-atomic carbon chains (MACCs) which have one-dimensional (1D) features, sp1 hybridization, unique π-conjugating system, high reactivity and may have explosive character [27], [28], [29], [30], [31]. In contrast with the other traditional allotropes of carbon, there are some special properties in MACCs such as electronic transport properties, topology, dimension, and stability even at 3000 K that make the chemistry of these materials fascinating [32], [33], [34]. Accordingly, such properties make MACCs as potential candidates for a wide range of applications containing superconductors, biological sensors, and catalysts [35], [30], [36], [37], [38], [39].

In real systems, the end group, the number of carbon atoms and the structure of the carbon chains affect the π-conjugating system and the electrical properties of the MACCs. However, two bonding structures are considered for these molecules, namely, cumulene with metallic properties (all bonds are double bonds) and polyyne (alternating single and triple bonds throughout the carbon chain) with semiconductor properties [40], [41], [42].

In addition, MACCs are known to be present in field emission system of carbon nanotubes and other electron microscopy observation of graphene and nanotubes [43], [44]. As of now, MACCs with a maximum of 44 carbon atoms have been synthesized in a liquid solvent [45]. Further, a new type of MACCs synthesized that contained Pt atom at both ends of the carbon chain [46]. Also, Seenithurai and Chai in a theoretical work show that the Li-terminated carbon chains (Li2Cn, n = 5–10) are capable of hydrogen storage with an ideal range for binding energies (20–40 kJ.mol−1) [47]. Moreover, the neutral oxocarbon chains that capped one or two oxygen atoms at both ends of carbon chains revealed are stable at room temperature [48]. Although, these chains basically are more reactive to be isolated in bulk [49].

Furthermore, oxocarbons with (CO)n n=(3–6) structures have the potential to release energy by dissociation to nCO molecules. In this regard, the global potential energy surface of the singlet C3O3 studied theoretically by Jing-fan et al. [50] They investigated that the carbonate-like isomers of this molecule are more stable and can be used in energy storage applications and functionalization the nanomaterials. Also, CnOn oxocarbons have been received a great attention in energy storage applications which exhibited high capacity and cycling performance [51], [52]. Moreover, recent studies revealed that graphene and other allotropes of elemental carbon have a great potential to activate the O2 molecule and accordingly being a catalyst for oxidation reduction-reactions (ORRs) [53], [54], [55], [56], [57].

Taking into consideration that the special structure of oxocarbon chains in which they have two reactive terminals to react with other elements and molecules, in addition to possessing the unique π-conjugating systems of MACCs that is essential for a catalyst to interact with target molecules, motivated the present work to examine the reliability of the oxidation of the CO molecule over oxocarbon chains. Consequently, in the current study, oxocarbon chains Ox-Cn-Ox (n = 5–10, x = 1, 2) and also curiously MACCs with various chain lengths (Cn, n = 5–10) was examined for catalytic oxidation of CO. Finally, the mechanism presented offers a new category of catalysts for ORRs.

Section snippets

Computational details

Density functional theories (DFT) are extensively used to calculate properties and energies of materials due to their low calculation cost [58], [59], [60]. Among the large list of DFT methods to study the kinetic and non-covalent interactions of the main group elements, twenty-nine functionals belong to different families along with 6-31G(d) basis set [61] have been elected to compute vertical electron affinity (VEA) of six selected carbon chains Cn (n = 5–10). Subsequently, the results

Electronic properties of carbon chains (Cn, n = 5–10)

The geometries of the studied chains are shown in Fig. 1a. The optimized structures are all linear with D∞h symmetry as predicted by previous studies [26], [27], [28], [29], [30], [31], [32], [33], [34], [35], [36], [37], [38], [39]. The carbon-carbon bond length varies from 1.25 to 1.33 Å for the studied chains, it compares very well with the values obtained for triple and double bond lengths of Csingle bondC, respectively [64], [65]. The multiplicities presented in Table 1 show all n-even chains have

Conclusion

To summarize, this study introduced a novel catalyst for CO oxidation based on mono-atomic carbon chains (MACCs) using DFT calculations. According to calculated results, CO oxidation can proceed with both ends of oxygen terminated Ox-Cn-Ox (n = 5–10, x = 1, 2) oxocarbon chains. The reaction paths proceed via an ER reaction mechanism for CO oxidation. Also, the comparative results of barrier heights revealed that the oxocarbon chains with x = 1 show poor catalytic activity in comparison with

Acknowledgements

The author gratefully acknowledges the support of the Shiraz University Research Council and Sheikh Bahaei National High Performance Computing Center.

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