A brief introduction to the projector augmented wave method is given and recent developments are reviewed. The projector augmented wave method is an all-electron method for efficient ab-initio molecular dynamics simulations with the full wave functions. It extends and combines the traditions of existing augmented wave methods and the pseudopotential approach. Without sacrificing efficiency, the PAW method avoids transferability problems of the pseudopotential approach and it has been valuable to predict properties that depend on the full wave functions.

The Projector Augmented Wave Method: ab-initio molecular dynamics with full wave functions

Hydrogen has attracted much attention as a globally accepted clean energy carrier. Currently, the search for safe and efficient hydrogen storage materials is one of the most difficult challenges for the upcoming hydrogen economy. Boron- and nitrogen-based hydrides, such as metal borohydrides (e.g. NaBH4), ammonia borane (NH3BH3), ammonia (NH3), hydrous hydrazine (N2H4·H2O), and hydrazine borane (N2H4BH3), have received much attention as potential chemical hydrogen storage materials because of their high hydrogen contents and the advantage of CO-free H2 produced. In recent years, substantial efforts have been devoted to research highly efficient catalysts to significantly improve the kinetic properties for hydrogen evolution from the hydrolysis of sodium borohydride and ammonia borane, and selective decomposition of ammonia, hydrous hydrazine and hydrazine borane. Among them, non-noble metal catalysts have been widely considered as potential candidates due to their low cost, abundant reserves, and relatively high catalytic activities. In this review, we focus on the recent advances in non-noble metal catalyst design, synthesis and applications in hydrogen generation from boron- and nitrogen-based hydrides.

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Noble-metal-free nanocatalysts for hydrogen generation from boron- and nitrogen-based hydrides

A comprehensive review on different approaches for CO2 utilization and conversion pathways

Towards artificial photosynthesis: Sustainable hydrogen utilization for photocatalytic reduction of CO2 to high-value renewable fuels

Review of the Decomposition of Ammonia to Generate Hydrogen

The reduced oxide graphene (RGO) supported Ni-based catalysts is prepared and modified with ceria (Ni-Ce/RGO) for CO2 methanation for the first time in the present work, and compared with the active carbon (AC) and γ-Al2O3 supported samples. The results show that the catalytic activity of the samples without ceria follow the order Ni/RGO > Ni/γ-Al2O3 > Ni/AC, vs. samples with ceria Ni-Ce/RGO > Ni-Ce/γ-Al2O3 > Ni-Ce/AC. The activities of all samples were greatly improved after ceria modification. The Ni-Ce/RGO works the best for CO2 methanation, which could reach the highest CO2 conversion of 84.5% and the highest methane yield of 83.0% at 350 °C with atmospheric pressure. The excellent catalytic performance of Ni-Ce/RGO could be attributed to the special support effect of RGO and the ceria promotion effect. The support effect of RGO could be attributed to its large surface area and surface oxygen-containing functional groups, which results in stable anchoring of the active metal. The addition of ceria promotes the Ni dispersion on the supports as well as to accelerate the positive reaction due to the oxygen vacancies of ceria.

Reduced graphene oxide supported Ni-Ce catalysts for CO2 methanation: The support and ceria promotion effects

Ru/La2O3 catalyst for ammonia decomposition to hydrogen

Ce0.6Zr0.3Y0.1O2 solid solutions-supported Ni-Co bimetal nanocatalysts for NH3 decomposition

Graphene Aerogel Supported Ni for CO2 Hydrogenation to Methane

The performance of CO 2 methanation has critical relationships with oxygen vacancies, thus the fundamental insights of oxygen vacancies activation are of great importance. Herein, a series of Ni-based CeO 2 catalysts fabricated via impregnation and electrospinning methods were employed to study the variation of CO 2 methanation performance in terms of the dynamic analysis of intermediates and correlations of oxygen vacancies. The NiNPs@CeO 2 NF catalyst prepared by the co-electrospinning method shows superior catalytic performance with CO 2 conversion of 50.6 % and 82.3 % at the low temperature of 250 °C and 300 °C, respectively, as well as excellent stability of 60 h at a high temperature of 400 °C. The achieved catalytic properties could be attributed to the confined environment and synergistic effect between Ni nanoparticles and CeO 2 nanofibers. Additionally, in-situ Raman verified that nanofibers can form more active oxygen vacancies and adsorb well with CO 2 . In-situ DRIFTS analysis reveals that the monodentate and bridging bidentate formate were the key intermediates for CO 2 methanation. • NiNPs@CeO 2 NF catalyst prepared by a novel electrospinning method for CO 2 methanation. • NiNPs@CeO 2 NF catalyst performs excellent activity due to the synergistic effect between NiNPs and nanofibers. • The dynamic progress of oxygen defects was recorded by in-situ Raman. • The key intermediate of formate for CO 2 methanation was revealed by in-situ DRIFTS. 

Feiyang Hu

Papers

Reduced graphene oxide supported Ni-Ce catalysts for CO2 methanation: The support and ceria promotion effects

Ru/La2O3 catalyst for ammonia decomposition to hydrogen

Ce0.6Zr0.3Y0.1O2 solid solutions-supported Ni-Co bimetal nanocatalysts for NH3 decomposition

Graphene Aerogel Supported Ni for CO2 Hydrogenation to Methane

Ni nanoparticles enclosed in highly mesoporous nanofibers with oxygen vacancies for efficient CO2 methanation