Density functional theory study on direct catalytic decomposition of ammonia on Pd (1 1 1) surface

Jiang, Zhao; Pan, Qi; Li, Mengmeng; Yan, Ting; Fang, Tao

doi:10.1016/j.apsusc.2013.11.167

Cited by 44 publications

(45 citation statements)

References 43 publications

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“…It was concluded that the pre-adsorbed oxygen atom can promote the dehydrogenation of ammonia and that the intermediate OH play a key role on the dissociation reaction. Our previous report [27] of ammonia dissociation on Pd (1 1 1) surface confirmed that NH group is the most abundant intermediate and NH 3 dehydrogenated into adsorbed NH 2 and H appears to be the rate-determining step on Pd (1 1 1) surface. Kerkhof et al [34] investigated the adsorption, dissociation pathways of ammonia and the effects of co-adsorbed oxygen on an eleven atoms model cluster of Cu (1 1 1) surface.…”

Section: Introductionsupporting

confidence: 63%

“…1. This approach has been widely used in previous theoretical studies dealing with ammonia molecular interactions with metal surfaces [22,27]. Also, the p (2 Â 3) and p (3 Â 3) surface super-cells were calculated to obtain the necessary surface size effect, suggesting that a p (2 Â 2) super-cell is sufficient in size to neglect the lateral adsorbate interactions.…”

Section: Modelsmentioning

confidence: 99%

“…The DFT calculations were conducted using the program package Cambridge Sequential Total Energy Package (CASTEP) with a plane wave basis set in the Materials Studio software (Accelrys, Inc) [27,[35][36]. In this research, the Perdew-Wang-91 (PW91) functional with the generalized gradient approximation (GGA) was applied to calculate the exchange-correlation energy [37].…”

Section: Computational Detailsmentioning

confidence: 99%

“…Especially, periodic DFT calculations with the slab model have been a powerful approach to study the adsorption and dissociation of small molecules on the metal surfaces. Much attention has been paid to ascertaining the adsorption and dehydrogenation mechanism of NH 3 on numerous metal surfaces, such as Fe [11,12], Co [12], Ni [13][14][15][16], Ir [5,[17][18][19][20][21][22], Cu [23,24], Pd [25][26][27], Pt [28][29][30][31][32], Au [33]. Most of these works were based on density functional theory (DFT) http calculations.…”

Section: Introductionmentioning

confidence: 99%

“…Most of these works were based on density functional theory (DFT) http calculations. For the stepwise dehydrogenation of NH 3 , a widely accepted reaction path contains the following elementary reactions [27,33]: NH 3 ? NH 3, ad , NH 3, ad ?…”

Section: Introductionmentioning

confidence: 99%

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Mechanism of ammonia decomposition on clean and oxygen-covered Cu (1 1 1) surface: A DFT study

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Section: Introductionsupporting

confidence: 63%

Section: Modelsmentioning

confidence: 99%

Section: Computational Detailsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Mechanism of ammonia decomposition on clean and oxygen-covered Cu (1 1 1) surface: A DFT study

2014

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Solar Urea: Towards a Sustainable Fertilizer Industry

Xia

Mao

et al. 2021

Angewandte Chemie

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Urea, an agricultural fertilizer, nourishes humanity. The century-old Bosch-Meiser process provides the worlds urea. It is multi-step, consumes enormous amounts of nonrenewable energy, and has a large CO 2 footprint. Thus, developing an eco-friendly synthesis for urea is a priority. Herein we report a single-step Pd/LTA-3A catalyzed synthesis of urea from CO 2 and NH 3 under ambient conditions powered solely by solar energy. Pd nanoparticles serve the dual function of catalyzing the dissociation of NH 3 and providing the photothermal driving force for urea formation, while the absorption capacity of LTA-3A removes by-product H 2 O to shift the equilibrium towards urea production. The solar urea conversion rate from NH 3 and CO 2 is 87 mmol g À1 h À1 . This advance represents a first step towards the use of solar energy in urea production. It provides insights into green fertilizer production, and inspires the vision of sustainable, modular plants for distributed production of urea on farms.Humans and animals excrete excess nitrogen in the form of urea. Historically, urea was the first naturally occurring organic compound to be synthesized by Friedrich Wçhler in 1828. Surprisingly at the time, he made all-organic urea by a thermally induced reconstruction of an all-inorganic compound, ammonium cyanate, connecting the fields of organic and inorganic chemistry.

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Solar Urea: Towards a Sustainable Fertilizer Industry

Xia

Mao

et al. 2021

Angew Chem Int Ed

View full text Add to dashboard Cite

Urea, an agricultural fertilizer, nourishes humanity. The century‐old Bosch–Meiser process provides the world's urea. It is multi‐step, consumes enormous amounts of non‐renewable energy, and has a large CO2 footprint. Thus, developing an eco‐friendly synthesis for urea is a priority. Herein we report a single‐step Pd/LTA‐3A catalyzed synthesis of urea from CO2 and NH3 under ambient conditions powered solely by solar energy. Pd nanoparticles serve the dual function of catalyzing the dissociation of NH3 and providing the photothermal driving force for urea formation, while the absorption capacity of LTA‐3A removes by‐product H2O to shift the equilibrium towards urea production. The solar urea conversion rate from NH3 and CO2 is 87 μmol g−1 h−1. This advance represents a first step towards the use of solar energy in urea production. It provides insights into green fertilizer production, and inspires the vision of sustainable, modular plants for distributed production of urea on farms.

show abstract

Density functional theory study on direct catalytic decomposition of ammonia on Pd (1 1 1) surface

Cited by 44 publications

References 43 publications

Mechanism of ammonia decomposition on clean and oxygen-covered Cu (1 1 1) surface: A DFT study

Mechanism of ammonia decomposition on clean and oxygen-covered Cu (1 1 1) surface: A DFT study

Solar Urea: Towards a Sustainable Fertilizer Industry

Solar Urea: Towards a Sustainable Fertilizer Industry

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