arXiv subjects

Hu Xu

Publications and source records attributed to Hu Xu.

104 records · Page 6Linked to original sources

arXiv2017

Remarkably strong chemisorption of nitric oxide on insulating oxide films promoted by hybrid structure

The remarkably strong chemical adsorption behaviors of nitric oxide on magnesia (001) film deposited on metal substrate have been investigated by employing periodic density functional calculations with Van der Waals corrections. The molybdenum supported magnesia (001) show significantly enhanced adsorption properties and the nitric oxide is chemisorbed strongly and preferably trapped in flat adsorption configuration on metal supported oxide film, due to the substantially large adsorption energies and transformation barriers. The analysis of Bader charges, projected density of states, differential charge densities, electron localization function, highest occupied orbital and particular orbital with largest Mg-NO-Mg bonding coefficients, are applied to reveal the electronic adsorption properties and characteristics of bonding between nitric oxide and surface as well as the bonding within the hybrid structure. The strong chemical binding of nitric oxide on magnesia deposited on molybdenum slab offers new opportunities for toxic gas detection and treatment. We anticipate that hybrid structure promoted remarkable chemical adsorption of nitric oxide on magnesia in this study will provide versatile strategy for enhancing chemical reactivity and properties of insulating oxide.

physics.chem-ph↗

arXiv2017

Lifelong Learning CRF for Supervised Aspect Extraction

This paper makes a focused contribution to supervised aspect extraction. It shows that if the system has performed aspect extraction from many past domains and retained their results as knowledge, Conditional Random Fields (CRF) can leverage this knowledge in a lifelong learning manner to extract in a new domain markedly better than the traditional CRF without using this prior knowledge. The key innovation is that even after CRF training, the model can still improve its extraction with experiences in its applications.

cs.CL↗

arXiv2016

Supervised Opinion Aspect Extraction by Exploiting Past Extraction Results

One of the key tasks of sentiment analysis of product reviews is to extract product aspects or features that users have expressed opinions on. In this work, we focus on using supervised sequence labeling as the base approach to performing the task. Although several extraction methods using sequence labeling methods such as Conditional Random Fields (CRF) and Hidden Markov Models (HMM) have been proposed, we show that this supervised approach can be significantly improved by exploiting the idea of concept sharing across multiple domains. For example, "screen" is an aspect in iPhone, but not only iPhone has a screen, many electronic devices have screens too. When "screen" appears in a review of a new domain (or product), it is likely to be an aspect too. Knowing this information enables us to do much better extraction in the new domain. This paper proposes a novel extraction method exploiting this idea in the context of supervised sequence labeling. Experimental results show that it produces markedly better results than without using the past information.

cs.CL↗

arXiv2016

Mining Compatible/Incompatible Entities from Question and Answering via Yes/No Answer Classification using Distant Label Expansion

Product Community Question Answering (PCQA) provides useful information about products and their features (aspects) that may not be well addressed by product descriptions and reviews. We observe that a product's compatibility issues with other products are frequently discussed in PCQA and such issues are more frequently addressed in accessories, i.e., via a yes/no question "Does this mouse work with windows 10?". In this paper, we address the problem of extracting compatible and incompatible products from yes/no questions in PCQA. This problem can naturally have a two-stage framework: first, we perform Complementary Entity (product) Recognition (CER) on yes/no questions; second, we identify the polarities of yes/no answers to assign the complementary entities a compatibility label (compatible, incompatible or unknown). We leverage an existing unsupervised method for the first stage and a 3-class classifier by combining a distant PU-learning method (learning from positive and unlabeled examples) together with a binary classifier for the second stage. The benefit of using distant PU-learning is that it can help to expand more implicit yes/no answers without using any human annotated data. We conduct experiments on 4 products to show that the proposed method is effective.

cs.CL↗

arXiv2016

CER: Complementary Entity Recognition via Knowledge Expansion on Large Unlabeled Product Reviews

Product reviews contain a lot of useful information about product features and customer opinions. One important product feature is the complementary entity (products) that may potentially work together with the reviewed product. Knowing complementary entities of the reviewed product is very important because customers want to buy compatible products and avoid incompatible ones. In this paper, we address the problem of Complementary Entity Recognition (CER). Since no existing method can solve this problem, we first propose a novel unsupervised method to utilize syntactic dependency paths to recognize complementary entities. Then we expand category-level domain knowledge about complementary entities using only a few general seed verbs on a large amount of unlabeled reviews. The domain knowledge helps the unsupervised method to adapt to different products and greatly improves the precision of the CER task. The advantage of the proposed method is that it does not require any labeled data for training. We conducted experiments on 7 popular products with about 1200 reviews in total to demonstrate that the proposed approach is effective.

cs.CL↗

arXiv2016

Spontaneous dehydrogenation of methanol over defect-free MgO(100) thin film deposited on molybdenum

The dehydrogenation reaction of methanol on metal supported MgO(100) films has been studied by employing periodic density functional calculations. As far as we know, the dehydrogenation of single methanol molecule over inert oxide insulators such as MgO has never been realized before without the introduction of defects and low coordinated atoms. By depositing the very thin oxide films on Mo substrate we have successfully obtained the dissociative state of methanol. The dehydrogenation reaction is energetically exothermic and nearly barrierless. The metal supported thin oxide films studied here provide a versatile approach to enhance the activity and properties of oxides.

physics.chem-ph↗

arXiv2016

A Family Group of Two-dimensional Node-Line Semimetals

Using evolutionary algorithm and first-principles calculations, we predict a family group of two-dimensional node-line semimetals MX (M=Pd, Pt; X=S, Se, Te), which has zig-zag type mono-layer structure in Pmm2 layer group. Band structure analysis reveals that node-line features are caused by band inversion and the inversion exists even in the absence of spin-orbital-coupling. Tests are carried out to confirm that the node-line loop is protected by crystal symmetry. This work extends our knowledge of node-line materials to two-dimensional cases, i.e., a group of metal-group VI compounds sharing the same lattice structure which has time reversion and crystal-mirror inversion symmetries.

cond-mat.mes-hall↗

arXiv2016

Surface Reactivity Enhancement by O2 Dissociation on a Single-layer MgO Film Deposited on Metal Substrate

Improving reactivity on an insulating surface is crucial due to their important applications in surface catalytic reactions. In this work, we carried out first-principles calculations to investigate the adsorption of O2 on a single-layer MgO(100) film deposited on metal substrate. The adsorption configurations, reaction pathways, molecular dynamics simulations, and electronic properties are reported. We reveal that O2 can completely dissociate on the surface, which is in sharp contrast to that on MgO(100) films thicker than one monolayer. The dissociated O2 tends to penetrate into the interfacial region, behaving like a switch to trigger subsequent chemical reactions. As an example, the interplay between water and the interfacial oxygen results in the formation of hydroxyl radicals. This study paves an avenue to accomplish the desired surface catalytic reactions, especially those involving oxygen.

cond-mat.mtrl-sci↗

arXiv2016

The formation of boron sheet at the Ag(111) surface: From clusters, ribbons, to monolayers

Boron (B) sheet has been intently studied and various candidates with vacancies have been proposed by theoretical investigations, including the possible growth on metal surface. However, a recent experiment (Science 350, 1513, 2015) reported that the sheet formed on the Ag(111) surface was a buckled triangular lattice without vacancy. Our calculations combined with High-Throughput screening and the first-principles method demonstrate a novel growth mechanism of boron sheet from clusters, ribbons, to monolayers, where the B-Ag interaction is dominant in the nucleation of boron nanostructures. We have found that the simulated STM image of the sheet with 1/6 vacancies in a stripe pattern is in better agreement with the experimental observation, which is energetically favored during the nucleation and growth.

cond-mat.mtrl-sci↗

arXiv2015

Surface energy calculations from Zinc blende (111)/(-1-1-1) to Wurtzite (0001)/(000-1):a study of ZnO and GaN

The accurate absolute surface energies of (0001)/(000-1) surfaces of wurtzite structures are crucial in determining the thin film growth mode of important energy materials. However, the surface energies still remain to be solved due to the intrinsic difficulty of calculating dangling bond energy of asymmetrically bonded surface atoms. In this study, we used a pseudo-hydrogen passivation method to estimate the dangling bond energy and calculate the polar surfaces of ZnO and GaN. The calculations were based on the pseudo chemical potentials obtained from a set of tetrahedral clusters or simple pseudo-molecules, using density functional theory approaches. And the surface energies of (0001)/(000-1) surfaces of wurtzite ZnO and GaN we obtained showed relatively high self-consistencies. A wedge structure calculation with a new bottom surface passivation scheme of group I and group VII elements was also proposed and performed to show converged absolute surface energy of wurtzite ZnO polar surfaces, and the result were also compared with the above method. These calculations and comparisons may provide important insights to crystal growths of the above materials, thereby leading to significant performance enhancements of semiconductor devices.

cond-mat.mtrl-sci↗

arXiv2015

Unusual dissociative adsorption of H2 over stoichiometric MgO thin film supported on molybdenum

The dissociation of a hydrogen molecule on MgO(001) films deposited on Mo(001) surface is investigated systematically using periodic density-functional theory method. The unusual adsorption behavior of heterolytic dissociative hydrogen molecule at neighboring surface oxygen and surface magnesium, is clarified here. To my knowledge, this heterolytic dissociative state has never been found before on bulk MgO(001) or metal supported MgO(001) surfaces. The results confirm that, in all cases, the heterolytic dissociation is much more favorable that homolytic dissociation both energetically and kinetically. The energy difference between two dissociative states are very large, in the range of 1.1 eV ~ 1.5 eV for Mo supported 1 ML ~ 3 ML oxide films, which inhibits, to a great extent, the homolytic dissociation in the respect of reaction thermodynamics. The energy barrier of heterolytic dissociation are about 0.5 eV, much lower that the barrier of homolytic dissociation. The transformation reaction on thick films will be more endothermic. Passing through heterolytic dissociation state have significantly lowered the reaction heat and the energy barrier for obtaining homolytic dissociative structure, which make the homolytic splitting of H2 easier on 2 ML oxide films. The results provides a useful strategy for enhancing the reactivity of the nonreducible metal oxide.

physics.chem-ph↗

arXiv2015

Strain-Induced Water Dissociation on Supported Ultrathin Oxide Films

Controlling the dissociation of single water molecule on an insulating surface plays a crucial role in many catalytic reactions. In this Letter, we have identified the enhanced chemical reactivity of ultrathin MgO(100) films deposited on Mo(100) substrate that causes water dissociation. We reveal that the ability to split water on insulating surface closely depends on the lattice mismatch between ultrathin films and the underlying substrate, and substrate-induced in-plane tensile strain dramatically results in water dissociation on MgO(100). Three dissociative adsorption configurations of water with lower energy are predicted, and the structural transition going from molecular form to dissociative form is almost barrierless. Our results provide an effective avenue to achieve water dissociation at the single-molecule level and shed light on how to tune the chemical reactions of insulating surfaces by choosing the suitable substrates.

physics.chem-ph↗

arXiv2015

Generation of highly reactive oxygen species by co-adsorption of oxygen and water on metal-supported MgO(100) thinfilms

The formation of highly reactive oxygen species (ROS) on metal oxide surfaces have attracted considerable interest due to their diverse applications. In this work, we have performed densi-ty-functional theory calculations to investigate the co-adsorption of oxygen and water on ul-trathin MgO(100) films deposited on Mo(100) substrate. We reveal that the molecular oxygen can be stepwise decomposed completely with the assistance of water. Consequently, a series of highly ROS including superoxide, hydroperoxide, hydroxyl and single oxygen adatom are formed on Mo(100) supported MgO(100) thinfilms. The reaction barriers accompanied by the generation of ROS are reported, and the influence of the thickness of MgO(100) films is also discussed. The most promising routes to produce these fascinating species provide valuable information to understand the importance of synergistic effect, namely the substrate, the co-adorbed species, and the film thickness, in multiphase catalyst design.

physics.chem-ph↗

arXiv2010

Stability of hydrogenated group-IV nanostructures: magic structures of diamond nanocrystals and Silicon quantum dots

We have developed an effective model to investigate the energetic stability of hydrogenated group-IV nanostructures, followed by validations from first-principles calculations. It is found that the Hamiltonian of X$_{m}$H$_{n}$ (X=C, Si, Ge and Sn) can be expressed analytically by a linear combination of the atom numbers ($m$, $n$), indicating a dominating contribution of X$-$X and X$-$H local interactions. As a result, we explain the stable nanostructures observed experimentally, and provide a reliable and efficient technique of searching the magic structures of diamond nanocrystals(Dia-NCs) and Silicon quantum dots(SiQDs).

cond-mat.mtrl-sci↗