Oxygen-containing functional group-facilitated CO2 capture by carbide-derived carbons
© Xing et al.; licensee Springer. 2014
Received: 31 March 2014
Accepted: 12 April 2014
Published: 23 April 2014
A series of carbide-derived carbons (CDCs) with different surface oxygen contents were prepared from TiC powder by chlorination and followed by HNO3 oxidation. The CDCs were characterized systematically by a variety of means such as Fourier transform infrared spectroscopy, X-ray photoelectron spectroscopy, ultimate analysis, energy dispersive spectroscopy, N2 adsorption, and transmission electron microscopy. CO2 adsorption measurements showed that the oxidation process led to an increase in CO2 adsorption capacity of the porous carbons. Structural characterizations indicated that the adsorbability of the CDCs is not directly associated with its microporosity and specific surface area. As evidenced by elemental analysis, X-ray photoelectron spectroscopy, and energy dispersive spectroscopy, the adsorbability of the CDCs has a linear correlation with their surface oxygen content. The adsorption mechanism was studied using quantum chemical calculation. It is found that the introduction of O atoms into the carbon surface facilitates the hydrogen bonding interactions between the carbon surface and CO2 molecules. This new finding demonstrated that not only the basic N-containing groups but also the acidic O-containing groups can enhance the CO2 adsorbability of porous carbon, thus providing a new approach to design porous materials with superior CO2 adsorption capacity.
Observational evidence proved that global warming has already caused a series of severe environmental problems such as sea level rise, glacier melt, heat waves, wildfires, etc. [1, 2]. These disasters have already greatly damaged the balance of nature. It is widely believed that the global warming in recent years is mainly ascribed to the excessive emission of greenhouse gases, in which CO2 is the most important constituent. According to the Fourth Assessment Report which was published by Intergovernmental Panel on Climate Change (IPCC) in 2007, the annual emissions of CO2 have grown from 21 to 38 gigatonnes (Gt) and the rate of growth of CO2 emissions was much higher during 1995 to 2004 (0.92 Gt per year) than that of 1970 to 1994 (0.43 Gt per year) . So, it is urgent to develop CO2 capture and storage (CCS) technologies .
In an early stage, people used to trap CO2 in some geological structures such as depleted oil and gas reservoirs, deep saline aquifers, unminable coal beds, etc. [5–7]. However, CO2 geological storage usually requires large-scale equipment which calls for great costs. On the other hand, there is an obstacle to reuse the CO2, which has been trapped in these geological structures, as an industrial raw material due to its low purity grade. So, it is necessary to develop a more feasible CCS technology.
The application of porous materials in the capture and storage of CO2 has a big potential and wide prospect. There are many kinds of porous materials that can be used as CO2 adsorbents, such as molecular sieves, porous silica, metal organic frameworks (MOFs), and porous carbons [8–18] due to their attractive properties such as high specific surface area and highly developed pore structure. Among these porous materials, porous carbons are especially attractive because they are inexpensive, easy to regenerate, and not sensitive to moisture which may compete with CO2 when adsorption happens [19–21]. However, it is hard for pristine porous carbon materials without any modification to reach high CO2 uptake values . As a result, researchers modified the surface of porous carbon with nitrogen-containing functional groups , which enhanced the CO2 adsorption capacity of these porous carbon materials. For example, Chandra et al. synthesized a kind of N-doped carbon by chemical activation of polypyrrole functionalized graphene sheets. This kind of carbon material showed a CO2 uptake of 4.3 mmol g−1 with high selectivity at 298 K under 1 atm . Zhou et al. prepared a series of N-doped microporous carbons using zeolite NaY as a hard template and furfuryl alcohol/acetonitrile as carbon precursors. The CO2 adsorption capacity of as-prepared N-doped carbons was much higher than that of the template carbons without N-doping . Nandi et al. prepared a series of highly porous N-doped activated carbon monoliths by physical activation. The monoliths exhibit an excellent CO2 uptake of up to 5.14 mmol g−1 at ambient temperature and 11.51 mmol g−1 at 273 K under atmospheric pressure . Wu et al. synthesized a series of nitrogen-enriched ordered mesoporous carbons via soft-template method. The CO2 adsorption capacity of nitrogen-enriched carbon is higher than that of pristine material due to the presence of nitrogen-containing functionalities . Sevilla et al. prepared a series of N-doped porous carbons using KOH as activation agent and polypyrrole as carbon precursor. The excellent CO2 uptakes of these carbons were ascribed to the abundant micropores with the pore size around 1 nm and the presence of basic N-containing groups . Hao et al. synthesized a kind of nitrogen-containing carbon monolith through a self-assembled polymerization of resol and benzoxazine followed by carbonization. The high CO2 adsorption capacity was attributed to the N-containing groups of the resulting carbons . The above-mentioned works all proved that the presence of nitrogen-containing functional groups can enhance the CO2 adsorption capacities of porous carbons, and all these authors simply attribute this adsorption-enhancing effect to the acid-base interactions between acidic CO2 molecules and basic N-containing groups without providing any experimental evidence. However, for these N-doped porous carbons that are prepared at high temperatures, the N atoms reside in the carbon skeleton and are stable at high temperatures. The basicity of these N-containing functional groups is very much weaker than that of organic amines and is rarely studied in the literatures. To the best of our knowledge, there is no direct experimental evidence to prove that this acid-base interaction does exist between CO2 molecules and the N-containing groups of the N-doped carbon. Our previous research has proved that this CO2 adsorption-enhancing effect for N-doped carbon is due to the hydrogen bonding interactions between CO2 molecules and H atoms on the carbon surface. This hydrogen bonding interactions are facilitated efficiently by N-doping, which challenges the acid-base interacting mechanism generally accepted in this field .
In this paper, the influence of oxygen-containing groups of the porous carbon on CO2 capture property is studied for the first time. It is found that the presence of oxygen-containing functional groups can enhance the CO2 adsorption capacity of porous carbons. As evidenced by both quantum chemical calculations and a variety of characterization means, this adsorption-enhancing effect is attributed to the hydrogen bond interactions between hydrogen atoms on the carbon surface and CO2 molecules, which is greatly enhanced by the presence of O atoms on the carbon surface. As we know, most oxygen-containing functional groups such as phenolic hydroxyl groups, carboxyl groups, lactone groups, and aldehyde groups show acid tendency . According to the acid-base interacting mechanism currently accepted in this field, the presence of such acidic groups would show a negative effect on CO2 adsorption. Therefore, our work challenges the acid-base interacting mechanism currently accepted in this field. Our new finding also provides a new approach to design porous materials with superior CO2 adsorption capacity.
The carbide-derived carbons (CDCs) were prepared by chlorinating TiC according to the literatures [30, 31]. In the preparation, the TiC powder was placed in a quartz boat and then loaded into a quartz tube furnace. First, the quartz tube with a quartz boat inside was purged with nitrogen to thoroughly dispel oxygen. Then, the temperature of the furnace was raised to 700°C by 5°C min−1 under nitrogen flow (40 mL min−1). Afterwards, the nitrogen flow was shifted to chlorine flow (15 mL min−1) for 3 h. The resulting powder was annealed under hydrogen at 600°C for 2 h to remove residual chlorine and chlorine-containing compounds.
To investigate the influence of oxygen content on CO2 adsorption capacity, the as-prepared CDC was placed in a flask followed by the addition of 25 mL concentrated nitric acid for oxidation. After stirring under different temperatures for 3.5 h, the obtained carbon powder was washed thoroughly with deionized water. The dried sample was named as CDC-x, where x represents the oxidation temperature. The reduced carbon samples were obtained by heating CDC-x in H2 atmosphere at 800°C for 3 h and were denoted as CDC-x-HR.
The pore structure parameters and CO2 adsorption capacities of the carbon samples were analyzed with a surface area and porosity analyzer (ASAP 2020, Micromeritics Corp., Norcross, GA, USA). Nitrogen sorption isotherms and CO2 adsorption isotherms were determined at 77 and 298 K, respectively. The carbon samples were strictly degassed under vacuum (0.2 Pa) at 350°C overnight before sorption measurements. N2 and CO2 gases with super high purity (99.999%) were used for the sorption measurements. The specific surface area and micropore volumes of the carbons were measured by Brunauer-Emmett-Teller (BET) method and t-plot method, respectively. The single-point total pore volume was measured at p/p0 = 0.995 and the average pore size was equal to 4Vtotal/SBET. Microscopic morphologies of the carbons were observed using a transmission electron microscope (TEM, Hitachi H800, Chiyoda, Tokyo, Japan). The chemical compositions of the carbons were determined using both a Vario EI IIIb element analyzer and an energy dispersive spectrometer (EDS; INCA Energy, Oxford, Buckinghamshire, UK). The surface chemical property of the carbons was analyzed by a X-ray photoelectron spectroscope (XPS; PHI-5000 Versaprobe, Chanhassen, MN, USA) using a monochromated Al Kα excitation source. The binding energies were calibrated with respect to C1s (284.6 eV). Fourier transform infrared spectroscopy (FT-IR) analyses were carried out on a Nicolet 5800 infrared spectrometer (Madison, WI, USA) with an accuracy of 0.09 cm−1. The carbons were first mixed with KBr at a mass ratio of 1/100 and then ground in an agate mortar for pressing KBr pellets.
Results and discussion
Surface properties and pore structure of carbon samples
FT-IR was used to identify oxygen-containing functional groups of the CDC samples. Compared with the pristine CDC sample before oxidation, the FT-IR spectrum of CDC-50 (Additional file 1: Figure S1) shows some new characteristic bands that were introduced by HNO3 oxidation. The band at 3,200 to 3,600 cm−1 was attributed to hydroxyl groups. The band at around 1,710 cm−1 was attributed to -C = O stretching vibration. The peaks between 1,000 to 1,300 cm−1 can be assigned to -C-O stretching and -OH bending modes of alcoholic, phenolic, and carboxylic groups. All this new emerging bands indicate that HNO3 oxidation introduced a large number of oxygen-containing functional groups, such as hydroxyl, carbonyl, and carboxyl groups, to the CDC [32–34].
Specific surface areas, pore structure parameters, and oxygen contents of CDCs
S BET a
V micro b
V total c
Nitrogen physisorption measurements were performed at 77 K to characterize the surface areas and pore structures of CDCs. The N2 adsorption isotherms of all the carbons (Additional file 1: Figure S2) exhibit type I isotherms, and no hysteresis loop can be observed for these samples, indicating the microporous nature of these carbons and the absence of mesopores. The detailed specific surface area and pore structure parameters of these carbons are listed in Table 1. The specific surface area and micropore volume decrease from 1,216 m2/g and 0.59 cm3/g to 907 m2/g and 0.43 cm3/g, respectively, after oxidizing the pristine CDC by HNO3 at 50°C, which is due to the introduction of oxygen-containing groups to the pore surface of the carbon. After H2 reduction, the specific surface area and micropore volume increase back to 1,115 m2/g and 0.51 cm3/g, indicating that the oxygen-containing groups are effectively removed from the pore surface by H2 reduction. This result coincides with the elemental analyses data. It is also suggested that the oxidation of the pristine CDC by HNO3 at 50°C did not obviously damage the pore structure of the carbon and that the decrement in the specific surface area and micropore volume due to the oxidation can be mostly recovered by H2 reduction. By contrast, oxidizing the pristine CDC by HNO3 at 80°C results in the dramatic decrease of the specific surface area and micropore volume. Although the subsequent H2 reduction can effectively remove oxygen-containing groups from CDC-80, the surface area and micropore volume cannot be recovered, indicating that HNO3 oxidation at 80°C severely damaged the micropore structure of the carbon.
CO2 capture performances of the CDCs
The optimized results at the 6-31 + G* level are that there are six OCSM-CO2 complexes and six CSM-CO2 complexes. Furthermore, the calculated results demonstrate that the frequency values of all complexes are positive, showing that they are in stable configurations. Additional file 1: Figure S3 illustrates the geometric configurations for all the complexes, and Additional file 1: Table S1 tabulates the total energies for all the complexes. In these complexes, hydrogen bonds between CO2 and OCSM/CSM are formed due to the high electronegativity of the oxygen atom in the CO2 molecule. This type of weak hydrogen bond has been widely studied in recent years. The experimental and theoretical studies have demonstrated its existence although the interaction of C-H · · · O is weaker than that of typical hydrogen bonds such as O-H · · · O and N-H · · · O [41–43].
Computational results indicated that the binding energies for such hydrogen bonds are different at various positions. It is apparent that the larger the bonding energy ΔE (kJ mol−1), the stronger the adsorption affinity. The average binding energy of six OCSM-CO2 complexes is 9.98 kJ mol−1, and that of CSM-CO2 complexes is 2.20 kJ mol−1, suggesting that the hydrogen bonds in the OCSM-CO2 complexes are much stronger than those in CSM-CO2 complexes. This binding energy difference (7.78 kJ mol−1) between OCSM-CO2 and CSM-CO2 complexes roughly agrees with the difference of CO2 adsorption heat between the pristine CDC and CDC-50 (as shown in Additional file 1: Figure S4), which somewhat reflects the effect of oxygen introduction on CO2 adsorption heat for the CDCs.
We intensively investigated the effect of introducing oxygen-containing functional groups to the carbon surface on the CO2 uptake of CDCs. Structural characterizations and CO2 adsorption on the CDCs indicate that CO2 uptake is independent of the specific surface area and micropore volume of the CDCs but closely related to the oxygen content of the carbons. Quantum chemical calculations and FT-IR measurements reveal that the introduction of oxygen atoms into a carbon surface facilitates the hydrogen bonding interactions between the carbon surface and CO2 molecules, which accounts for the enhanced CO2 uptake on the oxidized CDCs. Because most oxygen-containing functional groups show acidic tendency, this new finding challenges the ‘acid-base interacting mechanism’ generally accepted in this field. This new finding also provides a new approach to design porous carbon with superior CO2 adsorption capacity.
This work was financially supported by the National Natural Science Foundation of China (51107076, U1362202), Distinguished Young Scientist Foundation of Shandong Province (JQ201215), Taishan Scholar Foundation (ts20130929), PetroChina Innovation Foundation (2013D-5006-0404), and China University of Petroleum (13CX02004A).
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