Understanding ammonia adsorption and charge transfer process on ZnO using experimental and DFT approach

Anasthasiya, A. Nancy Anna; Rai, P.K.; Jeyaprakash, B.G.

doi:10.1016/j.matchemphys.2018.04.101

Cited by 13 publications

(4 citation statements)

References 37 publications

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“…8 In this regard note that NH 3 adsorption on various metal oxides is more energetically favorable on the Lewis acid sites, 79 where the interaction of NH 3 with a transition metal can accompanied by a donation of electron from the molecule to the surface. 79,80 In addition, we have established that in HE-NCM samples containing conductive carbon and PVDF, new defect states can be formed that are associated with carbon at the surface of HE-NCM. Such defect states might have a relationship with a minor reduction of transition metals induced by preparation of the HE-NCM composite materials.…”

Section: Discussionmentioning

confidence: 91%

Impact of thermal gas treatment on the surface modification of Li-rich Mn-based cathode materials for Li-ion batteries

Mellin,

Liang,

Sclar

et al. 2023

Mater. Adv.

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Section: Discussionmentioning

confidence: 91%

Impact of thermal gas treatment on the surface modification of Li-rich Mn-based cathode materials for Li-ion batteries

Mellin,

Liang,

Sclar

et al. 2023

Mater. Adv.

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“…The charge transfer between Pd 1 /PTA and C 4 H 6 molecule will result in the chemisorptive enhancements to the C 4 H 6 -Pd binding energy. [35] The calculated NBO charge of C 4 H 6 molecule in C 4 H 6 * is 0.628 e, indicating that the electron transfer from coordinate C 4 H 6 molecule to Pd metal atom would contribute to the adsorption of C 4 H 6 molecule. All these molecular orbitals are occupied solely by electron and give a clear molecular mechanism for understanding the bonding interaction between the adsorbed C 4 H 6 and Pd 1 /PTA SACs.…”

Section: Electronic Structures Of Pd 1 /Pta Sacs That Absorbed One C 4 H 6 Moleculementioning

confidence: 97%

Temperature‐Dependent Diels‐Alder Cycloaddition on Polyoxometalate‐Supported Single‐Atom Catalysts M₁/PTA (M=Mn, Fe, Co, Ru, Rh, Pd, Os, Ir and Pt; PTA=[PW₁₂₄₀]³⁻)

et al. 2021

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Diels-Alder (DÀ A) reaction shaped both the art and science of total synthesis to some degree, while the effect of temperature on DÀ A activity over polyoxometalates supported single-atom catalysts (SACs) has been infrequently studied and simulated using theoretical calculations. Herein, cycloaddition of 1,3butadiene (C 4 H 6 ) and ethylene (C 2 H 4 ) was employed as a model DÀ A reaction. The multitudes of SACs M 1 /PTA (M=Mn, Fe, Co, Ru, Rh, Pd, Os, Ir and Pt; PTA=[PW 12 O 40 ] 3À ) were examined by DFT-M06l computations to understand the reaction mechanism on a molecular level. The adsorption energies of reactant and product, and activation energy barriers for all the studied SAC systems have the same variation trends with the temperature variations. Considering that the adsorption for C 4 H 6 is always stronger than that of C 2 H 4 in all the studied systems, the initial adsorption configurations is the M 1 /PTA SACs adsorbed one C 4 H 6 molecule. Three SACs, namely the Co 1 /PTA and Rh 1 /PTA at 100 K, Rh 1 /PTA at 300 K were identified, which show predominant catalytic activity and the corresponding activation energy barriers are 4.21, 8.51 and 5.11 kcal mol À 1 , respectively. The bonding interaction between adsorbate C 4 H 6 and SACs arises from the occupied molecular orbitals (MOs) with a mixture of π orbitals of C 4 H 6 and d atomic orbitals of the metal single atom. These theoretical calculations give new guidelines to develop high catalytic activity and cost-effective SACs towards the DÀ A reaction.

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“…Since the work function of silver (~4.26 eV) is slightly higher than the fermi level of n-type ZnO at room temperature, electrons will be transferred from silver to ZnO nanocrystals; the band diagram is shown in Figure S7a. The additional free electrons on ZnO crystals may help to capture more O 2 molecules from the background gas at room temperature [38]. However, when the temperature of sample is raised to 300 • C, a great amount of electron-hole pairs will be generated in ZnO crystals by thermal excitation [39], which induces the reduction of the fermi level of ZnO.…”

Section: Figurementioning

confidence: 99%

Nanostructured ZnO/Ag Film Prepared by Magnetron Sputtering Method for Fast Response of Ammonia Gas Detection

Zheng

Wen

et al. 2020

Molecules

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Possessing a large surface-to-volume ratio is significant to the sensitive gas detection of semiconductor nanostructures. Here, we propose a fast-response ammonia gas sensor based on porous nanostructured zinc oxide (ZnO) film, which is fabricated through physical vapor deposition and subsequent thermal annealing. In general, an extremely thin silver (Ag) layer (1, 3, 5 nm) and a 100 nm ZnO film are sequentially deposited on the SiO2/Si substrate by a magnetron sputtering method. The porous nanostructure of ZnO film is formed after thermal annealing contributed by the diffusion of Ag among ZnO crystal grains and the expansion of the ZnO film. Different thicknesses of the Ag layer help the formation of different sizes and quantities of hollows uniformly distributed in the ZnO film, which is demonstrated to hold superior gas sensing abilities than the compact ZnO film. The responses of the different porous ZnO films were also investigated in the ammonia concentration range of 10 to 300 ppm. Experimental results demonstrate that the ZnO/Ag(3 nm) sensor possesses a good electrical resistance variation of 85.74% after exposing the sample to 300 ppm ammonia gas for 310 s. Interestingly, a fast response of 61.18% in 60 s for 300 ppm ammonia gas has been achieved from the ZnO/Ag(5 nm) sensor, which costs only 6 s for the response increase to 10%. Therefore, this controllable, porous, nanostructured ZnO film maintaining a sensitive gas response, fabricated by the physical deposition approach, will be of great interest to the gas-sensing community.

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Understanding ammonia adsorption and charge transfer process on ZnO using experimental and DFT approach

Cited by 13 publications

References 37 publications

Impact of thermal gas treatment on the surface modification of Li-rich Mn-based cathode materials for Li-ion batteries

Impact of thermal gas treatment on the surface modification of Li-rich Mn-based cathode materials for Li-ion batteries

Temperature‐Dependent Diels‐Alder Cycloaddition on Polyoxometalate‐Supported Single‐Atom Catalysts M₁/PTA (M=Mn, Fe, Co, Ru, Rh, Pd, Os, Ir and Pt; PTA=[PW₁₂₄₀]³⁻)

Nanostructured ZnO/Ag Film Prepared by Magnetron Sputtering Method for Fast Response of Ammonia Gas Detection

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Understanding ammonia adsorption and charge transfer process on ZnO using experimental and DFT approach

Cited by 13 publications

References 37 publications

Impact of thermal gas treatment on the surface modification of Li-rich Mn-based cathode materials for Li-ion batteries

Impact of thermal gas treatment on the surface modification of Li-rich Mn-based cathode materials for Li-ion batteries

Temperature‐Dependent Diels‐Alder Cycloaddition on Polyoxometalate‐Supported Single‐Atom Catalysts M1/PTA (M=Mn, Fe, Co, Ru, Rh, Pd, Os, Ir and Pt; PTA=[PW1240]3−)

Nanostructured ZnO/Ag Film Prepared by Magnetron Sputtering Method for Fast Response of Ammonia Gas Detection

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Product

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About

Temperature‐Dependent Diels‐Alder Cycloaddition on Polyoxometalate‐Supported Single‐Atom Catalysts M₁/PTA (M=Mn, Fe, Co, Ru, Rh, Pd, Os, Ir and Pt; PTA=[PW₁₂₄₀]³⁻)