Ag3XO4 (X = P, As, V)电子结构及光催化性质的第一性原理计算 = First-principles study on the electronic and photocatalytic properties of Ag3XO4 (X = P, As, V) by 李蛟 Li Jiao, 陈忠 Chen Zhong

“…In comparison to Ag3PO4, Ag3VO4 shows better photocatalytic stability, mainly due to the enhanced Ag―O bonds and improved Ag ion stability, but poorer photocatalytic activity in the visible light region mainly due to the presence of d orbital character at the conduction band minimum (CBM) and lower valence band maximum (VBM) potentials (2.335 V, vs NHE). …”
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Fabrication and characterization of graphene and carbon nanotube reinforced bioceramic nanocomposites by Hu, Huanlong

“…When rGO and CNT hybrid were used as reinforcements, the optimum dispersion of rGOs and CNTs, and the strong interface bonding between the nanocarbons and HA matrixes were established in the composites. …”
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Properties and mechanism of strain and piezoelectricity of hybrid molecular ferroelectrics by Hu, Yuzhong

“…The crystallography results indicate that this softening effect should originate from strength weakening on hydrogen and Cd-halide (Cd-X) bonds. In Chapter 4, the design strategy and discovery of the colossal shear strain in this OIHF will be presented. …”
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Catalytic conversion of carbon dioxide to hydrocarbons by Mohan, Ojus

“…However, for rPBE-vdW functional, we found that this is due to the erroneous treatment of C=O double bonds in gas phase CO2. Employing the benchmarked functional, CO2 methanation (46 elementary reactions) and DRM (38 elementary reactions) reactions were studied by combined DFT and MKM. …”
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#Hooked? Extending the social cognitive model in examining the antecedents of problematic social network sites use among Singaporean adolescents and adults by Lee, Edmund Wei Jian

“…The results showed that the integrated model had good fit and received partial support for the hypothesized paths. Bonding and bridging capital, as well as various SNSs motivations (social connection, shared identities, and social investigation), were positively associated with mood alteration; only dependence on SNSs to derive shared identities was positively associated with both preference for online social interaction and mood alteration. …”
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Topochemical fluorination of some Ruddlesden-Popper phases by Zhang, R

“…DFT calculations performed on La2SrCr2O7 suggest that this highly distorted A2/a (a^-a^-c^-/a^-a^-c^-) structure is stabilized by energy gains from the charge equalization and the improvement of chromium bonding environments associated with the unusual Sr/La distribution exhibited by this phase (the 12-coordinate A-sites are occupied by 82(2)% La³⁺ and 18(2)% Sr²⁺).…”