High coverage H2O adsorption on CuAl2O4 surface: A DFT study

Liu, Shi; Meng, Shuai; Jungsuttiwong, Siriporn; Namuangruk, Supawadee; Lu, Zhang‐Hui; Li, Li; Zhang, Rongbin; Feng, Gang; Qing, Shaojun; Gao, Zhixian; Yu, Xiaohu

doi:10.1016/j.apsusc.2019.145162

Cited by 54 publications

(30 citation statements)

References 54 publications

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“…This observation is in accordance with a previous study for thiophene adsorption on Ni 2 P(001) surfaces . Shi et al . studied H 2 O adsorption on CuAl 2 O 4 (110) and (100) planes.…”

Section: Resultssupporting

confidence: 92%

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Unraveling the Role of Surface Termination in Ni₂P(001) for the Direct Desulfurization Reaction of Dibenzothiophene (DBT): A Density Functional Theory (DFT) and Microkinetic Study

Elmutasim

Alhassan

2021

Ind. Eng. Chem. Res.

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Achieving ultradeep desulfurization of transportation fuels dictates the removal of the last fragments of sulfur present in bulky refractory molecules such as dibenzothiophene (DBT). Improving the hydrodesulfurization (HDS) performance of the next-generation Ni 2 P catalyst is crucial; however, it is still unclear how a DBT direct desulfurization (DDS) reaction proceeds on different surface terminations of this material. This work aims at elucidating the influence of Ni 3 P-, Ni 3 P 2 -, and partially sulfided Ni 3 P 2 (Ni 3 PS)-terminated surfaces of the Ni 2 P(001) crystal on the DDS reaction of DBT using density functional theory (DFT) computations. The scission of the first C−S bond in DBT was found to be kinetically hindered compared to the second C−S bond cleavage over the three surfaces owing to the highly stable structure of adsorbed DBT compared to the C 12 H 9 SH intermediate. Notably, the overall DBT desulfurization process is thermodynamically favorable only on the Ni 3 PS surface, due to the presence of the active phosphosulfide (Ni−P−S) phase. Microkinetic modeling was conducted to probe the reaction orders, apparent activation energy, and rate-controlling steps as a function of temperature. Notably, the ring-opening step of DBT, via the first C−S bond cleavage, is the rate-controlling step on Ni 3 P and Ni 3 PS surfaces, which is rationalized by the high energy barrier of this step. The activation energy of the reaction over the surfaces followed the order Ni 3 P < Ni 3 PS < Ni 3 P 2 . Compared to the bare Ni 3 P 2 surface, the lower activation energy on the Ni 3 PS surface is explained by the destabilization effect of the reaction intermediates on the latter. Thus, the partially sulfided Ni 3 P 2 provides a better model for the DBT desulfurization process than the fresh Ni 3 P 2 surface.

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“…This observation is in accordance with a previous study for thiophene adsorption on Ni 2 P(001) surfaces . Shi et al . studied H 2 O adsorption on CuAl 2 O 4 (110) and (100) planes.…”

Section: Resultssupporting

confidence: 92%

“…This observation is in accordance with a previous study for thiophene adsorption on Ni 2 P(001) surfaces. 23 Shi et al 44 studied H 2 O adsorption on CuAl 2 O 4 (110) and (100) planes. The authors concluded that the interaction between H 2 O and the CuAl 2 O 4 (110) facet is stronger than that with the (100) plane.…”

Section: Methodsmentioning

confidence: 99%

Unraveling the Role of Surface Termination in Ni₂P(001) for the Direct Desulfurization Reaction of Dibenzothiophene (DBT): A Density Functional Theory (DFT) and Microkinetic Study

Elmutasim

Alhassan

2021

Ind. Eng. Chem. Res.

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“…Estudar as taxas de reações catalíticas modeladas computacionalmente para reproduzir o arranjo de átomos da superfícies a partir de cristais é um dos grandes triunfos da ciência moderna (Jinnouchi & Asahi, 2017). Quando se fala em reações catalíticas, reações de transferência de cargas de óxidos de nitrogênio (Sibari et al, 2021), de adsorção de CO (Yang et al, 2019), de adsorção de água (Shi et al, 2020) e hidrogênio (Gómez et al, 2017), de adsorção de sais de amida e amônio (Chen et al, 2017), esses estudos demonstram que a catálise heterogênea pode ser amplamente estudada usando a TFD.…”

Section: Superfícies Catalíticasunclassified

Cálculos químicos quânticos e seus usos

Sales

Souza

Bezerra

et al. 2021

RSD

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Neste trabalho, apresentamos estudos que utilizaram a química quântica como uma ferramenta de previsão comportamentos da química e da física molecular, que forneceram dados altamente precisos e quantitativos sobre sistemas moleculares. Iniciamos por rever a teoria da estrutura eletrônica baseada na função das ondas, enfatizando a hierarquia N-eletrônica da teoria dos pares-cluster e a hierarquia de um electrão de conjuntos de bases consistentes de correlação. Posteriormente, mostramos estudos realizados em diversas áreas da química em que os dados quânticos foram usados para estudar comportamentos de compostos em diversas áreas da química moderna. Uma grande vantagem do uso da química quântica computacional é a possibilidade de estudar mecanísticas que não são experimentalmente viáveis de serem executadas, mas os dados fornecidos por ela garantem grande confiabilidade dos dados apresentados. A química computacional se tornou uma ferramenta de grande utilidade na química moderna.

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“…So far, many studies on the adsorption of hydrogen and small molecules using the DFT method have been reported. 52–55 In this work, we explored this specific hydrogenation process using this method. The subtle changes during hydrogenation of VO 2 were systematically revealed by studying interaction models, adsorption energies, the density of states (DOS), electron density, and charge transfer between H and VO 2 surfaces.…”

Section: Introductionmentioning

confidence: 99%

The mechanism of semiconductor to metal transition in the hydrogenation of VO₂: a density functional theory study

Dai

Shi

Chen

et al. 2022

Phys. Chem. Chem. Phys.

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High coverage H2O adsorption on CuAl2O4 surface: A DFT study

Cited by 54 publications

References 54 publications

Unraveling the Role of Surface Termination in Ni₂P(001) for the Direct Desulfurization Reaction of Dibenzothiophene (DBT): A Density Functional Theory (DFT) and Microkinetic Study

Unraveling the Role of Surface Termination in Ni₂P(001) for the Direct Desulfurization Reaction of Dibenzothiophene (DBT): A Density Functional Theory (DFT) and Microkinetic Study

Cálculos químicos quânticos e seus usos

The mechanism of semiconductor to metal transition in the hydrogenation of VO₂: a density functional theory study

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High coverage H2O adsorption on CuAl2O4 surface: A DFT study

Cited by 54 publications

References 54 publications

Unraveling the Role of Surface Termination in Ni2P(001) for the Direct Desulfurization Reaction of Dibenzothiophene (DBT): A Density Functional Theory (DFT) and Microkinetic Study

Unraveling the Role of Surface Termination in Ni2P(001) for the Direct Desulfurization Reaction of Dibenzothiophene (DBT): A Density Functional Theory (DFT) and Microkinetic Study

Cálculos químicos quânticos e seus usos

The mechanism of semiconductor to metal transition in the hydrogenation of VO2: a density functional theory study

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Unraveling the Role of Surface Termination in Ni₂P(001) for the Direct Desulfurization Reaction of Dibenzothiophene (DBT): A Density Functional Theory (DFT) and Microkinetic Study

Unraveling the Role of Surface Termination in Ni₂P(001) for the Direct Desulfurization Reaction of Dibenzothiophene (DBT): A Density Functional Theory (DFT) and Microkinetic Study

The mechanism of semiconductor to metal transition in the hydrogenation of VO₂: a density functional theory study