An optimized smearing scheming for first Brillouin zone sampling and its application on thermal conductivity prediction of graphite

We propose an optimized scheme to determine the smearing parameter in the Gaussian function that is used to replace the Dirac δ function in the first Brillouin zone sampling. The broadening width is derived by analyzing the difference of the results from the phase-space method and Gaussian broadening method. As a demonstration, using the present approach,we investigate the phonon transport in a typical layered material, graphite. Our scheme is benchmarked by comparing with other zone sampling methods. Both the three-phonon phonon scattering rates and thermal conductivity are consistent with the prediction from the widely used tetrahedron method and adaptive broadening method. The computational efficiency of our scheme is more than one order of magnitude higher than the two other methods. Furthermore, the effect of fourphonon scattering in phonon transport in graphite is also investigated. It is found that four-phonon scattering reduces the through-plane thermal conductivity by 10%. Our methods could be a reference for the prediction of thermal conductivity of anisotropic material in the future.

Mechanistic insight into N_2O formation during NO reduction by NH_3 over Pd/CeO_2 catalyst in the absence of O_2

N2O is a major by-product emitted during low-temperature selective catalytic reduction of NO with NH3(NH3-SCR), which causes a series of serious environmental problems. A full understanding of the N2O formation mechanism is essential to suppress the N2O emission during the low-temperature NH3-SCR, and requires an intensive study of this heterogeneous catalysis process. In this study, we investigated the reaction between NH3 and NO over a Pd/CeO2 catalyst in the absence of O2, using X-ray photoelectron spectroscopy, NH3-temperature-programmed desorption, NO-temperature-programmed desorption, and in-situ Fourier-transform infrared spectroscopy. Our results indicate that the N2O formation mechanism is reaction-temperature-dependent. At temperatures below 250 ℃, the dissociation of HON, which is produced from the reaction between surface H· adatoms and adsorbed NO, is the key process for N2O formation. At temperatures above 250 ℃,the reaction between NO and surface N·, which is produced by NO dissociation, is the only route for N2O formation, and the dissociation of NO is the rate-determining step. Under optimal reaction conditions, a high performance with nearly 100% NO conversion and 100% N2 selectivity could be achieved. These results provide important information to clarify the mechanism of N2O formation and possible suppression of N2 O emission during low-temperature NH3-SCR.

Development of a new index for automated mapping of ratoon rice areas using time-series normalized difference vegetation index imagery

Over recent decades, the global demand for food has continued to grow, owing to population growth and the loss of arable land. Rice ratooning offers new opportunities for increasing rice production and has received renewed interest because of the minimal additional labor input required for its adoption. Regular, regional-scale monitoring of the spatial patterns of both traditional and ratoon rice cropping systems provides essential information for agricultural resource management and food security studies. However, the similar phenological characteristics of traditional double rice and ratoon rice cropping systems make it challenging to accurately classify these cropping practices based on satellite observations alone. In this study, we first proposed an improved phenology-based rice cropping area detection algorithm using moderate resolution imaging spectroradiometer (MODIS) normalized difference vegetation index (NDVI) imagery. A new index, ratoon rice index, was then developed to automatically delineate ratoon rice cropping areas with the aid of a base map of rice in Hubei Province, China. The accuracy assessment using ground truth data showed that our approach could map both traditional and ratoon rice cropping areas with high user accuracy (91.25% and 91.43%, respectively). The MODIS-retrieved rice cropping areas were validated using annual agricultural census data, and coefficient of determination (R2) values of 0.60 and 0.41 were recorded for traditional and ratoon rice cropping systems, respectively. The total area of ratoon rice was estimated to be 1 283.6 km2, 5.0% of the total rice cropping area, in Hubei Province in 2016. These demonstrated the feasibility of extracting the spatial patterns of both traditional and ratoon rice cropping systems solely from time-series NDVI and field survey data and strides made in facilitating the timely and routine monitoring of traditional and ratoon rice distribution at subnational level. Given sufficient historical satellite and phenology records, the proposed algorithm had the potential to enhance rice cropping area mapping efforts across a broad temporal scale (e.g., from the 1980s to the present).