Adsorption of atomic oxygen on HfC and TaC (110) surface from first principles

Liu, Dongliang; Deng, Jing; Jin, Yongzhong; He, Cheng

doi:10.1016/j.apsusc.2012.07.145

Cited by 13 publications

(4 citation statements)

References 26 publications

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“…[34][35][36][37][38] The stability of the three low-index Miller surfaces has been studied in detail for HfC, 39 which is consistent with previous theoretical studies for the HfC surfaces 40,41 that the (001) surface is the most stable one. These calculations have provided a large number of insights and helped to answer the long standing questions about the interpretation of experimental measurements.…”

Section: The Models and Calculation Detailssupporting

confidence: 71%

Efficient noble metal nanocatalysts supported on HfC(001) for O2 dissociation

Wang

Zhang

et al. 2017

AIP Advances

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The adsorption and dissociation of O2 on the M4 (M=Au, Pd, Pt) clusters supported on HfC(001) (Hafnium Carbide) are investigated using ab initio density functional theory calculations. The geometric and electronic structures are analyzed in detail. It is found that the dissociation barriers of O2 on Au4/HfC(001) (0.26 eV), Pd4/HfC(001) (0.49 eV) and Pt4/HfC(001) (0.09 eV) are much smaller than those on the clean surfaces of HfC(001) (1.60 eV), Au(111) (1.37 eV), Pd(111) (1.0 and 0.91 eV) and Pt(111) (0.27–0.7 eV), respectively. The low dissociation barriers imply that the Pt4/HfC(001) exhibits the highest catalytic activity for O2 dissociation, and the Au4/HfC(001) and Pd4/HfC(001) may also be possible substitutes with lower cost for the current Pt/C catalyst for O2 dissociation. The present study is conductive to designing new efficient noble metal catalyst using HfC support for efficiently promoting O2 dissociation.

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Section: The Models and Calculation Detailssupporting

confidence: 71%

Efficient noble metal nanocatalysts supported on HfC(001) for O2 dissociation

Wang

Zhang

et al. 2017

AIP Advances

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“…Moreover, studies by Hunt et al 58 show that small alloying quantities of Ta-C can improve the oxidation resistance of platinum like carbides (WC) due to the fast creation of small and easily overcome passivation layers. Additionally, the theoretical studies of Liu et al 59 suggested that the formation of C−O bonds, crucial for the oxidation of the material, is much higher for Hf-C than for Ta-C. Therefore, it is sensible to assume that a cooperative catalytic process between ORR and HER is taking place on the 70 Ta-C-30 Hf-C solid solution.…”

Section: Discussionmentioning

confidence: 99%

High Electrocatalytic Response of Ultra-refractory Ternary Alloys of Ta-Hf-C Carbide toward Hydrogen Evolution Reaction in Acidic Media

et al. 2018

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Transition metal carbide alloys are promising materials to replace platinum as electrodes in electrocatalysts toward the hydrogen evolution reaction (HER). Although tantalum hafnium carbides (Ta-Hf-C) have shown outstanding refractory and structural properties, there is no clear role of their electrochemical efficiency. Here we report on the electrochemical activity of such thin films, (Ta 2 C) (100−x)% •(Hf 2 C) (x)% , x = 100, 70, 30, and 0, deposited by magnetron sputtering. Grazing incidence X-ray diffraction showed no evidence of phase segregation, and XPS confirms the well-controlled stoichiometry of the electrodes. The HER kinetics was studied in strong acidic conditions, and it was found that the (Ta 2 C) 70% •(Hf 2 C) 30% was the most active material toward HER in this acid media and displayed an onset overpotential of −198 mV vs NHE and a Tafel slope of 129 mV•dec −1 . Our results suggest that the strong affinity of Hf-C toward oxygen reduction reaction could be responsible for the high catalytic response and strong oxidation resistance of the ternary carbide alloys. Finally, we show that, in fact, the Ta-Hf-C alloys can be competitive materials toward HER.

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“…Clearly, it could be observed that the change in DOS distribution near the Fermi level for both the pristine GH substrate (Figure 8a) and the adsorption configuration (Figure 8b) was not significant. These results suggested that the adsorption process of formaldehyde molecules did not markedly affect the electronic structure and distribution of the configuration, indicating a physical adsorption mechanism [58].…”

Section: Electronic Properties During the Adsorption Processmentioning

confidence: 85%

Optimizing the Local Charge of Graphene via Iron Doping to Promote the Adsorption of Formaldehyde Molecules—A Density Functional Theory Study

Zhang,

Chen,

Cheng

et al. 2023

Coatings

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Formaldehyde is a colorless, pungent, and highly volatile toxic gas known for its detrimental effects on the brain, respiratory, and nervous systems. The adsorption method emerges as an effective approach for detecting and mitigating formaldehyde gas, with the adsorption material serving as its core component. Graphene, a two-dimensional nanomaterial with remarkable properties, exhibits enhanced adsorption capabilities when subjected to metal doping, which alters its local geometric and charge characteristics. In this investigation, theoretical first-principles density functional technology was employed to optimize the efficiency of Fe-doped graphene in formaldehyde adsorption. The calculated adsorption bond length and energy were used to determine the type of adsorption. Then, the calculated Bader charge, density of states (partial density of states), and differential valence charge density distribution were used to analyze the electron transfer process before and after adsorption. Finally, the theoretical optical properties analysis result was applied to analyze the potential of Fe-doped graphene for formaldehyde detection. The findings indicated that Fe-doped graphene constitutes a viable and stable doping structure, accompanied by a notable shift in valence charge distribution around the doped iron atom. This altered charge distribution facilitated the chemical adsorption process, leading to reduced adsorption spacing and increased adsorption energy. Throughout the chemical adsorption process, there was evident charge transfer between carbon (formaldehyde) and iron atoms, as well as between oxygen (formaldehyde) and iron atoms. The formation of adsorption bonds primarily involved the p-orbital electrons of carbon and oxygen atoms, along with the p- and d-orbital electrons of iron atoms. Ultimately, the Fe-doped graphene material exhibited promising applications in the realm of formaldehyde molecular detection, marked by significant theoretical disparities in optical properties before and after the adsorption process.

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Adsorption of atomic oxygen on HfC and TaC (110) surface from first principles

Cited by 13 publications

References 26 publications

Efficient noble metal nanocatalysts supported on HfC(001) for O2 dissociation

Efficient noble metal nanocatalysts supported on HfC(001) for O2 dissociation

High Electrocatalytic Response of Ultra-refractory Ternary Alloys of Ta-Hf-C Carbide toward Hydrogen Evolution Reaction in Acidic Media

Optimizing the Local Charge of Graphene via Iron Doping to Promote the Adsorption of Formaldehyde Molecules—A Density Functional Theory Study

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