Theoretical study of stability and reaction mechanism of CuO supported on ZrO2 during chemical looping combustion

Wang, Minjun; Liu, Jing; Shen, Fenghua; Cheng, Hao; Dai, Jing; Long, Yan

doi:10.1016/j.apsusc.2016.01.240

Cited by 54 publications

(32 citation statements)

References 36 publications

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“…As shown in Figure , to build the appropriate models, Cu 6 O 6 clusters were optimized and loaded on the CaCO 3 (104) surface (defined as CuO/CaCO 3 ). , Owing to the restriction of the methods and computational cost, only Au 3 was built to load on CuO/CaCO 3 (defined as Au/CuO/CaCO 3 ). , In addition, the model of Au 3 loaded on the CuO cluster was also optimized (defined as Au/CuO) to explore the catalytic role of CaCO 3 (viz., the OS support). Then, CO was chemisorbed on the three types of catalysts for further exploration. , …”

Section: Resultsmentioning

confidence: 99%

Green Fabrication of Integrated Au/CuO/Oyster Shell Nanocatalysts with Oyster Shells as Alternative Supports for CO Oxidation

Liu

Dai

Wen

et al. 2019

ACS Sustainable Chem. Eng.

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Oyster shells (OSs) are a kind of reusable resources which are largely discarded randomly as waste. In this study, we have employed OSs as rigid supports to fabricate integrated Au/CuO/OS nanocatalysts by chemical functionalization of the hydrophilic OS surface with 3-mercaptopropionic acid. The exposed mercapto groups on the OS surface facilitate the complexation of copper ions during the in situ growth of Cu–BTC on OSs. Both CuO/OS and Au/CuO/OS obtained after calcination were evaluated for CO oxidation reaction which exhibited good catalytic activity with T 100% of 160 and 150 °C, respectively. More importantly, CuO/OS and Au/CuO/OS have excellent sintering resistance which can well maintain their original catalytic activity during 150 h test. The density functional theory calculation results further indicate the synergistic effects that exist between CuO and Au during CO adsorption and oxidation. The chemisorption energies of CO on the catalysts decrease in the following orders, −0.968 eV (CuO/CaCO3) > −1.169 eV (Au/CuO) > −1.618 eV (Au/CuO/CaCO3), suggesting the enhanced adsorption of CO on Au/CuO/OS. The Bader charge calculation showed that one CO molecule obtained 0.405 electron from Au/CuO/CaCO3 which was much higher than those from other catalysts. Therefore, we have developed a cleaner method for catalyst production by the use of waste OSs.

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Section: Resultsmentioning

confidence: 99%

Green Fabrication of Integrated Au/CuO/Oyster Shell Nanocatalysts with Oyster Shells as Alternative Supports for CO Oxidation

Liu

Dai

Wen

et al. 2019

ACS Sustainable Chem. Eng.

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“…That study showed that this material could effectively prevent the impurity formation in CLOU process. Studies involving graphene [83] and ZrO 2 [84] supports have also been reported and have shown that graphene improves the reaction activity of OC with CO whereas ZrO 2 contributes to the CO oxidation. Liu et al [85] showed that Zr benefits the oxygen vacancy formation and migration on CuO surface which leads to higher reactivity of CuO as OC.…”

Section: Accepted Manuscriptmentioning

confidence: 95%

Recent advances on first-principles modeling for the design of materials in CO2 capture technologies

Yuan

You

Ricardez‐Sandoval

2019

Chinese Journal of Chemical Engineering

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“…In our calculations, the DMol 3 module was selected, and the method used was a generalized gradient approximation (GGA) employed by the exchange-collection potential of Perdew, Burke, and Ernzerhof (PBE). Effective Core Potential (ECP) was used to replace inner electrons, and the valence electron wave function was Double Numeric with Polarization (DNP) [40][41][42]. The parameters settings for all calculations are summarized in Table 1.…”

Section: Computation Module and Parameter Settingmentioning

confidence: 99%

Understanding of the oxygen uncoupling characteristics of Cu Fe composite oxygen carriers for chemical-looping gasification

Wang

et al. 2021

Fuel Processing Technology

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Theoretical study of stability and reaction mechanism of CuO supported on ZrO2 during chemical looping combustion

Cited by 54 publications

References 36 publications

Green Fabrication of Integrated Au/CuO/Oyster Shell Nanocatalysts with Oyster Shells as Alternative Supports for CO Oxidation

Green Fabrication of Integrated Au/CuO/Oyster Shell Nanocatalysts with Oyster Shells as Alternative Supports for CO Oxidation

Recent advances on first-principles modeling for the design of materials in CO2 capture technologies

Understanding of the oxygen uncoupling characteristics of Cu Fe composite oxygen carriers for chemical-looping gasification

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