Carbon and silicon nanocages (C50 and Si50) as effective catalysts for CO2 reduction reaction

doi:10.21203/rs.3.rs-2990700/v1

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Carbon and silicon nanocages (C50 and Si50) as effective catalysts for CO2 reduction reaction

https://doi.org/10.21203/rs.3.rs-2990700/v1

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Here, the possible mechanisms for CO₂ reduction reaction to produce the CO, CH₄, HCOOH, HCHO and CH₃OH species on surfaces of carbon and silicon nanocages (C₅₀ and Si₅₀) as catalysts are examined. The Ni adoption effects of C₅₀ and Si₅₀ nanocages on their catalytic activity for CO₂ reduction reaction are investigated. The overpotential of CO₂ reduction reaction on Ni-C₅₀ and Ni-Si₅₀ nanocages are lower than corresponding values on various metal catalysts, significantly. The rate limiting step for CH₄ and CH₃OH production is the nanocage-*CO → nanocage-*CHO on Ni-C₅₀ and Ni-Si₅₀ nanocages. The Ni-Si₅₀ nanocage has more negative ΔG_reaction values than Ni-C₅₀ nanocage to process the possible reaction steps of CO₂ reduction. The overpotential for CH₄ and CH₃OH production are lower than HCOOH and HCHO creation on Ni-C₅₀ and Ni-Si₅₀ nanocages. The Ni-C₅₀ and Ni-Si₅₀ nanocages can catalyze the processes of CO₂ reduction reaction through possible mechanisms with high efficiency.

nanocage

catalyst

methanol

CO2 reduction reaction

methane

mechanism

In recent decades, the carbon dioxide (CO₂) has been released due to increasing the using of fossil fuels [1] and so the earth warming and pollution problems have been growth, significantly [2]. In recent years the capturing of CO₂ and conversion of CO₂ to other suitable species have been provided the acceptable pathways to reduce the problems of consume energy [3] and crisis of earth warming [4].

In recent years, the technologies with high performances to convert the CO₂ to other suitable species have been developed [5]. The electrochemistry as efficient technology has attracted attention to CO₂ reduction reaction [6]. The processes of CO₂ reduction reaction are promising pathways to produce the useful fuels and valuable chemical species [7].

In recent years, the chemical researchers demonstrated that he important organic chemical structures such as CO [8], CH₄ [9], HCOOH [10], HCHO [11] and CH₃OH [12] are possible products of processes of CO₂ reduction reaction [13].

Researchers have taken various efforts to solve the main problems and challenges of processes of CO₂ reduction reaction including the great overpotential, low efficiency, low level of selectivity and stability [14]. The various metal catalysts have been used to catalyze the processes of CO₂ reduction reaction and metal catalysts have high costs, low performances, low selectivity and high overpotential [15]. Researchers have demonstrated that the best strategy to solve the mentioned problems is developing the abilities and capacities of used catalysts for processes of CO₂ reduction reaction [16].

In recent years, the carbon nanocages have high attracted attentions to use as catalysts in various organic reactions due to their great stabilities, great specific surfaces and powerful electrochemical abilities and properties [17]. Researchers have demonstrated that the metals adoption of nanocages are improved their catalytic properties, significantly [18]. The metals doped carbon nanocages with high catalytic activity can be considered as suitable materials to catalyze the important organic reactions with high performances [19, 20].

In this work, the possible mechanisms for CO₂ reduction reaction to produce the CO, CH₄, HCOOH, HCHO and CH₃OH species on surfaces of carbon and silicon nanocages (C₅₀ and Si₅₀) as catalysts are examined by theoretical models. The Ni adoption effects of C₅₀ and Si₅₀ nanocages on their catalytic activity for CO₂ reduction reaction to produce the CO, CH₄, HCOOH, HCHO and CH₃OH species are investigated by various theoretical models. In this work, the abilities of C and Si nanocages as catalysts of possible mechanisms of CO₂ reduction reaction are compared to propose the novel catalysts for CO₂ reduction to reaction. The possible pathways and mechanisms for CO₂ reduction reaction on surfaces of C₅₀ and Si₅₀ nanocages are investigated to propose the acceptable mechanisms with high performances.

In this study, the PW91PW91/6-311 + G (2d, 2p) model and M06-2X/cc-pVQZ model in GAMESS software are utilized to optimize the geometries of C₅₀, Si₅₀ Ni-C₅₀ and Ni-Si₅₀ nanocages and their complexes with produce of CO₂ reduction reaction including the CO, CH₄, HCOOH, HCHO and CH₃OH species [21–24]. The structures of complexes of important intermediates of processes of CO₂ reduction reactions with acceptable mechanisms are optimized and their frequencies of these optimized complexes are calculated by PW91PW91/6-311 + G (2d, 2p) model and M06-2X/cc-pVQZ model [25–27]. The calculated adsorption energies (∆E_adsorption) of CO₂ and other possible intermediates of processes of CO₂ reduction reactions on surfaces of Ni-C₅₀ and Ni-Si₅₀ nanocages are calculated [28–30] as following:

∆E_adsorption = E_{specie−nanocage} – E_specie – E_nanocage (1)

where the E_nanocage are total energies of Ni-C₅₀ and Ni-Si₅₀ nanocages and E_specie are total energies of possible intermediates of processes of CO₂ reduction reactions and the E_{specie−nanocage} are total energies of complexes of Ni-C₅₀ and Ni-Si₅₀ nanocages with intermediates of processes of CO₂ reduction reactions [31–33]. The changing of Gibbs free energy (∆G_reaction) of reaction steps of possible mechanisms for CO₂ reduction reactions on surfaces of Ni-C₅₀ and Ni-Si₅₀ nanocages are calculated [34–37] as following:

ΔG_reaction = ΔE + ΔZPE – TΔS + eU + ΔG_pH (2)

The T and ΔE are temperature and changing the total electronic energy, ΔS is changing the entropy, the ΔZPE is the changing the zero-point energy and the U and ΔG_pH are applied potential and correction of proton concentration [38–40].

3.1. Nanocages (C₅₀ and Si₅₀) and their Ni-doped derivatives (Ni-C₅₀ and Ni-Si₅₀)

In this section the properties of nanocages (C₅₀ and Si₅₀) and their Ni-doped derivatives (Ni-C₅₀ and Ni-Si₅₀) are examined. The structures of C₅₀, Si₅₀ and Ni-C₅₀ and Ni-Si₅₀ nanocages are presented in Fig. 1. The energy of adoption (∆E_adoption) of Ni atoms on C₅₀ and Si₅₀ nanocages are calculate as following [41–43] and results are reported in Table 1:

∆E_adoption = E_{Ni−nanocage} – E_nanocage – E_Ni (3)

Where the E_Ni and E_nanocage are total energies of C₅₀ and Si₅₀ nanocages and total energy of Ni atom and the E_{Ni−nanocage} are the total energies of complexes of Ni atoms with C₅₀ and Si₅₀ nanocages. Results shown that the calculated ∆E_adoption values of Ni-C₅₀ and Ni-Si₅₀ are negative values and so the adoption of Ni atoms on C₅₀ and Si₅₀ nanocages are exothermic processes from thermodynamic viewpoint. Results indicated that the Ni-Si₅₀ nanocage has higher ∆E_adoption values than Ni-C₅₀ nanocage.

The formation energies (∆E_formation) of nanocages (C₅₀ and Si₅₀) and their Ni-doped derivatives (Ni-C₅₀ and Ni-Si₅₀) are calculated as following [44–46] and results are reported in Table 1:

∆E_formation = E_nanocage – 50 * E_X (4)

∆E_formation = E_{Ni−nanocage} – 50 * E_nanocage – E_Ni (5)

Where the E_{Ni−nanocage} are the total energies of complexes of Ni atoms with C₅₀ and Si₅₀ nanocages, the E_Ni and E_nanocage are total energies of nanocages and Ni atoms and the E_X is the total energies of C and Si atoms. Results shown that the calculated ∆E_formation values of C₅₀, Si₅₀ and Ni-C₅₀ and Ni-Si₅₀ nanocages are negative and valuable amounts.

The ∆E_formation values of Si nanocages are more negative than C nanocages. The derivatives of Ni doped nanocages have higher ∆E_formation values than corresponding nanocages, it can be concluded the Ni atoms can increase the stability of nanocages. The Ni-Si₅₀ has the highest ∆E_formation value than other studied nanoacges. It can be concluded the Ni atoms of metal doped nanocages are catalytic active sites and possible positions to adsorb the CO₂ and other possible intermediate species for CO₂ reduction reaction.

Table 1. Calculated ∆E_formation and ∆E_adoption values of metal doped nanocages, calculated ∆E_adsorption of possible intermediates of CO₂ reduction reactions on metal doped nanocages and the calculated ∆G_activation, ∆G_reaction and overpotential values of reaction steps of possible mechanisms for CO₂ reduction reactions on metal doped nanocages.

PW91PW91/6-311+G (2d, 2p)				M06-2X/cc-pVQZ
Nanocage	E_formation	E_adoption		E_formation		E_adoption
Ni-C₅₀	-4.35	-5.65		-4.59		-5.97
Ni-Si₅₀	-4.56	-5.87		-4.82		-6.20
Model	PW91PW91/6-311+G (2d, 2p)			M06-2X/cc-pVQZ
Nanocage	Ni-C₅₀	Ni-Si₅₀		Ni-C₅₀		Ni-Si₅₀
Species	∆E_adsorption	∆E_adsorption		∆E_adsorption		∆E_adsorption
CO₂ (a)	-0.87	-0.94		-0.91		-0.98
CO₂ (b)	-0.79	-0.85		-0.82		-0.89
CO	-2.47	-2.66		-2.58		-2.78
HCOOH	-1.41	-1.52		-1.47		-1.59
HCHO	-1.76	-1.90		-1.84		-1.98
CH₃OH	-1.52	-1.64		-1.59		-1.71
CH₄	-0.75	-0.81		-0.78		-0.84
PW91PW91/6-311+G (2d, 2p)
Nanocages		Ni-C₅₀			Ni-Si₅₀
Reaction steps for CO₂ reduction		∆G_barrier	∆G_reaction		∆G_barrier		∆G_reaction
*nanocage-CO₂ → nanocage-COOH*		0.15	-0.25		0.14		-0.27
*nanocage-COOH → nanocage-CO*		0.23	-0.26		0.21		-0.28
*nanocage-CO → nanocage-CHO*		0.12	0.24		0.11		0.26
*nanocage-CHO → nanocage-CH₂O*		0.24	0.21		0.22		0.23
*nanocage-CH₂O → nanocage-CH₃O*		0.11	-0.38		0.10		-0.41
*nanocage-CH₃O → nanocage* + CH₃OH**		0.35	-0.58		0.32		-0.62
*nanocage-CH₃O → nanocage-O + CH₄*		0.25	-1.21		0.23		-1.30
*nanocage-COOH → nanocage-HCOOH*		0.41	0.17		0.38		0.18
*nanocage-CO₂ → nanocage-OCHO*		0.23	-0.32		0.21		-0.34
*nanocage-OCHO → nanocage-HCOOH*		0.33	-0.07		0.31		-0.08
*nanocage-HCOOH → nanocage-CHO*		0.45	-0.11		0.42		-0.12
*nanocage-CHO → nanocage-HCHO*		0.32	-0.56		0.30		-0.60
M06-2X/cc-pVQZ
Nanocages		Ni-C₅₀			Ni-Si₅₀
Reaction steps for CO₂ reduction		∆G_barrier	∆G_reaction		∆G_barrier		∆G_reaction
*nanocage-CO₂ → nanocage-COOH*		0.14	-0.27		0.13		-0.29
*nanocage-COOH → nanocage-CO*		0.21	-0.28		0.20		-0.30
*nanocage-CO → nanocage-CHO*		0.11	0.26		0.10		0.28
*nanocage-CHO → nanocage-CH₂O*		0.22	0.23		0.20		0.25
*nanocage-CH₂O → nanocage-CH₃O*		0.10	-0.41		0.09		-0.44
*nanocage-CH₃O → nanocage* + CH₃OH**		0.32	-0.63		0.30		-0.68
*nanocage-CH₃O → nanocage-O + CH₄*		0.23	-1.32		0.21		-1.42
*nanocage-COOH → nanocage-HCOOH*		0.38	0.18		0.35		0.20
*nanocage-CO₂ → nanocage-OCHO*		0.21	-0.35		0.20		-0.37
*nanocage-OCHO → nanocage-HCOOH*		0.30	-0.08		0.28		-0.08
*nanocage-HCOOH → nanocage-CHO*		0.41	-0.12		0.38		-0.13
*nanocage-CHO → nanocage-HCHO*		0.29	-0.61		0.27		-0.66
Overpotential		PW91PW91/6-311+G (2d, 2p)			M06-2X/cc-pVQZ
nanocages		Ni-C₅₀	Ni-Si₅₀		Ni-C₅₀		Ni-Si₅₀
reactions to produce the CO		0.32	0.30		0.30		0.28
reactions to produce the HCOOH		0.26	0.24		0.25		0.23
reactions to produce the HCHO		0.29	0.27		0.28		0.26
reactions to produce the CH₃OH		0.23	0.21		0.22		0.20
reactions to produce the CH₄		0.21	0.19		0.20		0.18

3.2. Reduction reaction of CO₂ to CO, CH₄, HCOOH, HCHO and CH₃OH species

The adsorption of CO₂ molecule on surfaces of Ni-C₅₀ and Ni-Si₅₀ nanocages as first step of CO₂ reduction reaction is examined. The structures of complexes of possible configuration of CO₂ on Ni-C₅₀ and Ni-Si₅₀ nanocages are presented in Fig. 1. The calculated ∆E_adsorption values of CO₂ molecule on Ni-C₅₀ and Ni-Si₅₀ nanocages are reported in Table 1.

Results shown that the Ni atoms of Ni-C₅₀ and Ni-Si₅₀ nanocages is acceptable sites to adsorb the CO₂ molecules. Results indicated that the CO₂ molecules can adsorb to Ni atoms through O and C atoms as reported in Fig. 1. The complexes of CO₂ with Ni doped nanocages via C atoms have higher ∆E_adsorption values than corresponding complexes via O atoms, significantly. The Ni-Si₅₀ nanocage has higher ∆E_adsorption values than Ni-C₅₀ nanocage [47–50].

In this section the possible mechanisms and pathways for CO₂ reduction reaction to produce the CO, CH₄, HCOOH, HCHO and CH₃OH species on surfaces of Ni-C₅₀ and Ni-Si₅₀ nanocages are examined. The structures of important intermediates of reaction steps for CO₂ reduction reaction on surfaces of Ni-C₅₀ and Ni-Si₅₀ nanocages are presented in Fig. 1. The calculated ΔG_reaction values and free barrier energy values of CO₂ reduction reaction steps by possible mechanisms to produce the CO, CH₄, HCOOH, HCHO and CH₃OH species are reported in Table 1.

After adsorption of CO₂ molecule on Ni-C₅₀ and Ni-Si₅₀ nanocages the next step of CO₂ reduction reaction is the protonation of surfaces to produce the nanocage-*COOH (nanocage-*CO₂ + H⁺ + e^– → nanocage-*COOH) and nanocage-*OCHO (nanocage-*CO₂ + H⁺ + e^– → nanocage-*OCHO). The free energy barrier of nanocage-*OCHO in Table 1 are higher than corresponding values of nanocage-*COOH on surfaces of Ni-C₅₀ and Ni-Si₅₀ nanocages. The formation of nanocage-*OCHO has more negative ΔG_reaction values than nanocage-*COOH creation on surfaces of Ni-C₅₀ and Ni-Si₅₀ nanocages in Table 1. The next steps of CO₂ reduction reaction can be processed by reduction of nanocage-*COOH and nanocage-*OCHO to produce the CO, HCOOH, HCHO, CH₃OH and CH₄ species.

The nanocage-*CO creation is done from hydrogenation of nanocage-*COOH (nanocage-*COOH → nanocage-*CO + H₂O) on surfaces of Ni-C₅₀ and Ni-Si₅₀ nanocages. The desorption of CO from nanocage-*CO is need the high free energy and so the efficiency of CO production on surfaces of Ni-C₅₀ and Ni-Si₅₀ nanocages is low as reported in Table 1. Results shown that the nanocage-*COOH can hydrogenated on surfaces of Ni-C₅₀ and Ni-Si₅₀ nanocages and the HCOOH is produced (nanocage-*COOH → nanocage + HCOOH). The HCOOH is also can be created from the hydrogenation of nanocage-*OCHO on surfaces of Ni-C₅₀ and Ni-Si₅₀ nanocages (nanocage-*OCHO → nanocage + HCOOH).

Results demonstrated that for production the HCOOH specie the pathway of nanocage-*CO₂ → nanocage-*OCHO → nanocage + HCOOH is more favored than other studied pathway from thermodynamic view point. Results indicate that production of CO and HCOOH on Ni-Si₅₀ nanocage have more negative ΔG_reaction values and lower free barrier energy values than Ni-C₅₀ nanocage, significantly as reported in Table 1. Results shown that the nanocage-*COOH → nanocage-*CO + H₂O reaction is the rate-limiting step on surfaces of Ni-C₅₀ and Ni-Si₅₀ nanocages.

The CH₃OH creation from CO₂ reduction reaction on surfaces of Ni-C₅₀ and Ni-Si₅₀ nanocages can be processed by two difference pathways as follow: nanocage-*CO₂ → nanocage-*COOH → nanocage-*CO → nanocage-*CHO → nanocage-*CH₂O → nanocage-*CH₃O → nanocage + CH₃OH and the nanocage-*CO₂ → nanocage-*OCHO → nanocage + HCOOH → nanocage-*CHO → nanocage-*CH₂O → nanocage-*CH₃O → nanocage + CH₃OH. Results indicated that the nanocage-*CO → nanocage-*CHO is the rate limiting step for CH₃OH creation from CO₂ reduction reaction on Ni-C₅₀ and Ni-Si₅₀ nanocages. Results shown that the ΔG_reaction values of these six reaction steps for CH₃OH creation on Ni-Si₅₀ nanocage are more negative than Ni-C₅₀ nanocage as reported in Table 1. The reaction steps of CH₃OH creation on Ni-Si₅₀ nanocage have lower free barrier energy values than Ni-C₅₀ nanocage, significantly.

The production of HCHO from CO₂ reduction reaction on surfaces of Ni-C₅₀ and Ni-Si₅₀ nanocages can be processed as following by two different pathways: nanocage-*CO₂ → nanocage-*COOH → nanocage-*CO → nanocage-*CHO → nanocage + HCHO and other mechanism is nanocage-*CO₂ → nanocage-*OCHO → nanocage-*HCOOH → nanocage-*CHO → nanocage + HCHO mechanisms. Results shown that the nanocage-*CO → nanocage-*CHO is the rate-limiting step of production of HCHO on surfaces of Ni-C₅₀ and Ni-Si₅₀ nanocages. Results demonstrated that for production the HCHO specie the pathway of nanocage-*CO₂ → nanocage-*COOH → nanocage-*CO → nanocage-*CHO → nanocage + HCHO is more favored than other studied pathway from thermodynamic view point.

The CO₂ molecule on surfaces of Ni-C₅₀ and Ni-Si₅₀ nanocages can process the eight reduction reaction steps and finally the CH₄ is created as following: nanocage-*CO₂ → nanocage-*COOH → nanocage-*CO → nanocage-*CHO → nanocage-*CH₂O → nanocage-*CH₃O → nanocage-*O + CH₄. Results shown that rate limiting step for CH₄ production on Ni-C₅₀ and Ni-Si₅₀ nanocages is the nanocage-*CO → nanocage-*CHO. The Ni-Si₅₀ nanocage has more negative ΔG_reaction values than Ni-C₅₀ nanocage to process these eight reduction reaction and to create the CH_4, significantly.

Results shown that the overpotential for CH₄ and CH₃OH production are lower than HCOOH and HCHO creation on Ni-C₅₀ and Ni-Si₅₀ nanocages. Results shown that overpotential values to produce the CO, CH₄, HCOOH, HCHO and CH₃OH species on Ni-Si₅₀ nanocage are lower than corresponding overpotential values on Ni-C₅₀ nanocage. Results indicated that the overpotential of CO₂ reduction reaction on Ni-C₅₀ and Ni-Si₅₀ nanocages are lower than corresponding values on various metal catalysts, significantly. It can be concluded that the Ni-C₅₀ and Ni-Si₅₀ nanocages can catalyze the CO₂ reduction reaction to produce the CO, CH₄, HCOOH, HCHO and CH₃OH species with high efficiency.

In this study, the catalytic abilities of on Ni-C₅₀ and Ni-Si₅₀ nanocages for CO₂ reduction reaction to CO, CH₄, HCOOH, HCHO and CH₃OH creation are examined by theoretical methods. The possible mechanisms for CO₂ reduction reaction are examined and ΔG_reaction of reaction steps to produce the CO, CH₄, HCOOH, HCHO and CH₃OH on Ni-C₅₀ and Ni-Si₅₀ nanocages are calculated. Results indicated that, the rate limiting step for CH₄ and CH₃OH production is the nanocage-*CO → nanocage-*CHO on Ni-C₅₀ and Ni-Si₅₀ nanocages. Results shown that the overpotential of CO₂ reduction reaction on Ni-C₅₀ and Ni-Si₅₀ nanocages are lower than various metal catalysts. It can be concluded that the Ni-Si₅₀ nanocage has more negative ΔG_reaction values and lower free barrier energy than Ni-C₅₀ nanocage to process the reaction steps of CO₂ reduction. Results demonstrated that the overpotential for CH₄ and CH₃OH production are lower than HCOOH and HCHO creation on Ni-C₅₀ and Ni-Si₅₀ nanocages. Finally, the Ni-C₅₀ and Ni-Si₅₀ nanocages are proposed as novel catalysts for CO₂ reduction reaction to produce the CO, CH₄, HCOOH, HCHO and CH₃OH species.

Acknowledgment

Authors thank our University for computational support.

Funding: Not applicable

Conflicts of interest/Competing interests: Not applicable

Availability of data and material: Not applicable

Code availability: Not applicable

Authors' contributions: XiLan Li: Conceptualization, Methodology, Software, Validation, Jing Wang: Data Curation, Writing - Original Draft, Writing - Review & Editing, Visualization, XiaoLi Wei: Formal analysis, Investigation Resources.

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Ethical approval: All procedures performed in studies involving human participants were in accordance with the ethical standards of “School of Applied Chemistry and Materials, ZhuHai College of Science and Technology, Zhuhai, Guangdong, 519041, China” and with the 1964 Helsinki declaration and its later amendments or comparable ethical standards.

Chance M. Boudreaux, Dinesh Nugegoda, ACS Catalysis 2022, 12, 8718-8728.
Masaki Okada, Katsuhiko Takeuchi, Organometallics 2022, 41, 1640-1648.
Leonardo Tensi, Alexander V. Yakimov, Inorganic Chemistry 2022, 61, 10575-10586.
Tao Jin, Longfei Guo, Journal of Physical Chemistry C 2022, 126, 9683-9695.
Azadeh Naze, Adam Steeves, Journal of Physical Chemistry B 2022, 126, 4069-4079.
Duo Wei, Rui Sang, JACS Au 2022, 2, 1020-1031.
Milan Maji, Ishani Borthakur, Journal of Organic Chemistry 2022, 87, 5603-5616.
Peng Chen, Xing’an Dong, ACS Catalysis 2022, 12, 4560-4570.
Shunya Yoshino, TomoTakayama, Accounts of Chemical Research 2022, 55, 966-977.
Ryo Iwama, Koji Takizawa, ACS Omega 2022, 7, 10709-10717.
Maximilian Marx, Holm Frauendorf, JACS Au 2022, 2, 731-744.
Feng Zhai, Tiansi Xin, ACS Central Science 2022, 8, 332-339.
Etsuko Fujita, David C. Grills, Accounts of Chemical Research 2022, 55, 616-628.
Yidan Sun, Fenfen Wang, ACS Applied Materials Interfaces 2022, 14, 8896-8905.
Xu Ding, Baoqiu Yu, ACS Applied Materials Interfaces 2022, 14, 8048-8057.
Soumitra Payra, Subhasmita Ray, Inorganic Chemistry 2022, 61, 2476-2489.
Julia B. Curley, Clayton Hert, Inorganic Chemistry 2022, 61, 643-656.
Feiyang Hu, Runping Ye, Energy Fuels 2022, 36, 156-169.
Hanna H. Cramer, Shengfa Ye, JACS Au 2021, 1, 2058-2069.
Renato N. Sampaio, Brian N. DiMarco, Inorganic Chemistry 2021, 60, 16953-16965.
Bilal Masood Pirzada, Arif Hassan Dar, ACS Omega 2021, 6, 29291-29324.
Joshua A. Buss, Naoki Shida, ACS Catalysis 2021, 11, 13294-13302.
Xiu-Fang Mo, Chao Liu, Inorganic Chemistry 2021, 60, 16584-16592.
Yan Xiong, Hongwei Chen, Nano Letters 2021, 21, 8693-8700.
Shreya Singh, Arindam Modak, ACS Applied Nano Materials 2021, 4, 8644-8667.
Faruque Hasan, ACS Sustainable Chemistry Engineering 2021, 9, 12427-12430.
Kun He, Kyoungdoc Kim, Nano Letters 2021, 21, 6813-6819.
Fei-Yue Gao, Zhi-Zheng Wu, Energy Fuels 2021, 35, 12869-12883.
Daehan Lee, Sunghan Choi, Organometallics 2021, 40, 2430-2442.
Rudradatt Persaud, Journal of Physical Chemistry A 2021, 125, 6600-6610.
Qian Li, Bing Xu, Inorganic Chemistry 2021, 60, 11466-11473.
Abhishek Kumar, Jusaina Eyyathiyil, Inorganic Chemistry 2021, 60, 11684-11692.
Eric S. Wiedner, Andrew Z. Preston, Organometallics 2021, 40, 2039-2050.
Alicia Aloisi, Étienne Crochet, Organometallics 2021, 40, 2064-2069.
Xin Jin, Hong-Chen Fu, Organic Letters 2021, 23, 4997-5001.
Teng Li, Tuiana Shoinkhorova, ACS Catalysis 2021, 11, 7780-7819.
Kevin Schlenker, Elizabeth G. Christensen, ACS Catalysis 2021, 11, 8358-8369.
Si Tam, Malcolm Tesshn, Journal of Physical Chemistry C 2021, 125, 11916-11927.
Hao Chen, Huili Shuang, ACS Catalysis 2021, 11, 6193-6199.
Bernard Bediako, Qingli Qian, Accounts of Chemical Research 2021, 54, 2467-2476.
Sylwia Kostera, Stefan Weber, Organometallics 2021, 40, 1213-1220.
A. Nijamudheen, Ryoichi Kanega, ACS Catalysis 2021, 11, 5776-5788.
Shengyuan Guo, Tristan Asset, ACS Catalysis 2021, 11, 5172-5188.
Abhijit Dutta, Iván Zelocualtecatl Montiel, ACS Catalysis 2021, 11, 4988-5003.
Maren Nattermann, ACS Catalysis 2021, 11, 5396-5404.
Manoj Trivedi, Abhinav Kumar, Inorganic Chemistry 2021, 60, 4385-4396.
Gaoxiang Liu, Zhaoguo Zhu, Journal of Physical Chemistry A 2021, 125, 1747-1753.
Rongchao Jin, Gao Li, Chemical Reviews 2021, 121, 567-648.
Ryoichi Kanega, Journal of the American Chemical Society 2021, 143, 1570-1576.
Asuka Takahashi, Masaki Mishima, Organometallics 2021, 40, 98-101.

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Carbon and silicon nanocages (C50 and Si50) as effective catalysts for CO2 reduction reaction

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Version 1

Abstract

Figures

1. Introduction

2. Computational details

3. Results and discussion

3.1. Nanocages (C₅₀ and Si₅₀) and their Ni-doped derivatives (Ni-C₅₀ and Ni-Si₅₀)

3.2. Reduction reaction of CO₂ to CO, CH₄, HCOOH, HCHO and CH₃OH species

4. Conclusion

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References

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Status:

Version 1

Carbon and silicon nanocages (C50 and Si50) as effective catalysts for CO2 reduction reaction

Status:

Version 1

Abstract

Figures

1. Introduction

2. Computational details

3. Results and discussion

3.1. Nanocages (C50 and Si50) and their Ni-doped derivatives (Ni-C50 and Ni-Si50)

3.2. Reduction reaction of CO2 to CO, CH4, HCOOH, HCHO and CH3OH species

4. Conclusion

Declarations

References

Additional Declarations

Status:

Version 1

3.1. Nanocages (C₅₀ and Si₅₀) and their Ni-doped derivatives (Ni-C₅₀ and Ni-Si₅₀)

3.2. Reduction reaction of CO₂ to CO, CH₄, HCOOH, HCHO and CH₃OH species